NP-MRD: Showing NP-Card for Didodecyl thiobispropanoate (NP0337225)

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Record Information

Version

2.0

Created at

2024-09-11 09:54:24 UTC

Updated at

2024-09-11 09:54:25 UTC

NP-MRD ID

NP0337225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Didodecyl thiobispropanoate

Description

Didodecyl thiobispropanoate, also known as carstab DLTDP or neganox DLTP, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Didodecyl thiobispropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Didodecyl thiobispropanoate is a sweet and ethereal tasting compound. Outside of the human body,.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061311402D          

 35 34  0  0  0  0            999 V2000
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0736   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  1  0  0  0  0
M  END


  Mrv0541 05061311402D          

 35 34  0  0  0  0            999 V2000
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0736   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

> <INCHI_KEY>
GHKOFFNLGXMVNJ-UHFFFAOYSA-N

> <FORMULA>
C30H58O4S

> <MOLECULAR_WEIGHT>
514.844

> <EXACT_MASS>
514.405581034

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.13939309855348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
10.498700443666666

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.740791940701275

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
151.45950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -18.274  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.404  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.940 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.070 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.606  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.737  -9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.273 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.403 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.939  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.069  -9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.605 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.736 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.272  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.402  -9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.938 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.068 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.604  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.735  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.271 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.401 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.937  -9.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.067  -9.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.398  -9.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.733  -9.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.603 -10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.734 -10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.732 -10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.399 -10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.936 -10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.066 -10.669   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.936 -12.209   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.066 -12.209   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.269  -9.899   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.400  -9.899   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       3.065  -9.899   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   25                                                       
CONECT   22   20   26                                                       
CONECT   23   27   29                                                       
CONECT   24   28   30                                                       
CONECT   25   21   33                                                       
CONECT   26   22   34                                                       
CONECT   27   23   35                                                       
CONECT   28   24   35                                                       
CONECT   29   23   31   33                                                  
CONECT   30   24   32   34                                                  
CONECT   31   29                                                            
CONECT   32   30                                                            
CONECT   33   25   29                                                       
CONECT   34   26   30                                                       
CONECT   35   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
Didodecyl thiobispropanoic acid	Generator
3,3'-Thiobispropionic acid, didodecyl ester	HMDB
Carstab DLTDP	HMDB
Neganox DLTP	HMDB
Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl ester	HMDB
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9ci)	HMDB
Propionic acid, 3,3'-thiodi-, didodecyl ester	HMDB
Thiodipropionic acid didodecyl ester	HMDB
Thiodipropionic acid dilauryl ester	HMDB
Tyox b	HMDB
PTDE	HMDB
Propanoic acid 3,3'-thiobis(didodecyl) ester	HMDB
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoic acid	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoate	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₃₀H₅₈O₄S

Average Mass

514.8440 Da

Monoisotopic Mass

514.40558 Da

IUPAC Name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

Traditional Name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

InChI Identifier

InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

InChI Key

GHKOFFNLGXMVNJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.56	ALOGPS
logP	10.5	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	151.46 m³·mol⁻¹	ChemAxon
Polarizability	68.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040172

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019883

KNApSAcK ID

Not Available

Chemspider ID

28990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Didodecyl thiobispropanoate (NP0337225)

MOL for NP0337225 (Didodecyl thiobispropanoate)

3D MOL for NP0337225 (Didodecyl thiobispropanoate)

3D SDF for NP0337225 (Didodecyl thiobispropanoate)

3D-SDF for NP0337225 (Didodecyl thiobispropanoate)

PDB for NP0337225 (Didodecyl thiobispropanoate)

3D PDB for NP0337225 (Didodecyl thiobispropanoate)

SMILES for NP0337225 (Didodecyl thiobispropanoate)

INCHI for NP0337225 (Didodecyl thiobispropanoate)

Structure for NP0337225 (Didodecyl thiobispropanoate)

3D Structure for NP0337225 (Didodecyl thiobispropanoate)