NP-MRD: Showing NP-Card for dodecyl 3-sulfanylpropanoate (NP0306187)

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Record Information

Version

2.0

Created at

2022-09-10 22:30:29 UTC

Updated at

2022-09-10 22:30:29 UTC

NP-MRD ID

NP0306187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dodecyl 3-sulfanylpropanoate

Description

Dodecyl 3-mercaptopropionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). dodecyl 3-sulfanylpropanoate is found in Nelumbo nucifera. Based on a literature review a small amount of articles have been published on Dodecyl 3-mercaptopropionate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 47  0  0  0  0  0  0  0  0999 V2000
    5.5699    1.3628    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    0.3162   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -0.6426   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -1.5186   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.8314    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.1096    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    0.5757    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    1.3247    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.4015   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.6620    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -0.1315    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.7025    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.1704    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    0.2371   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    1.4383   -0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -0.6923   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0929    0.0611   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0881   -1.0364   -2.6751 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    2.2673   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    1.1150    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.6355    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -0.2681   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    0.8423   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -0.0484   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -1.2888   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.1754    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -2.2445   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.6485    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -0.2212    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -0.9504   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.5812   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.2528    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.1447    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    2.1306   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    1.8830    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.0848   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.9890   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -1.3126    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -1.2864    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -0.9974    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    0.4695    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    1.5783    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    1.0509    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006   -1.5418   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.1089   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817    0.9206   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7019    0.3803   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8015   -1.9116   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
M  END


  Mrv1652309112200302D          

 18 17  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCOC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h18H,2-14H2,1H3

> <INCHI_KEY>
ARNIBHATWCFIIK-UHFFFAOYSA-N

> <FORMULA>
C15H30O2S

> <MOLECULAR_WEIGHT>
274.46

> <EXACT_MASS>
274.19665138

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26123048633946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyl 3-sulfanylpropanoate

> <JCHEM_LOGP>
5.474130762666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111909382176092

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0417240856627705

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
80.52460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl 3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.840  10.106   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      32.174   7.796   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      36.175  10.106   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Value	Source
Dodecyl 3-mercaptopropionic acid	Generator

Chemical Formula

C₁₅H₃₀O₂S

Average Mass

274.4600 Da

Monoisotopic Mass

274.19665 Da

IUPAC Name

dodecyl 3-sulfanylpropanoate

Traditional Name

dodecyl 3-sulfanylpropanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOC(=O)CCS

InChI Identifier

InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h18H,2-14H2,1H3

InChI Key

ARNIBHATWCFIIK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nelumbo nucifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Alkylthiol
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	5.47	ChemAxon
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	80.52 m³·mol⁻¹	ChemAxon
Polarizability	35.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

80796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dodecyl 3-sulfanylpropanoate (NP0306187)

MOL for NP0306187 (dodecyl 3-sulfanylpropanoate)

3D MOL for NP0306187 (dodecyl 3-sulfanylpropanoate)

3D SDF for NP0306187 (dodecyl 3-sulfanylpropanoate)

3D-SDF for NP0306187 (dodecyl 3-sulfanylpropanoate)

PDB for NP0306187 (dodecyl 3-sulfanylpropanoate)

3D PDB for NP0306187 (dodecyl 3-sulfanylpropanoate)

SMILES for NP0306187 (dodecyl 3-sulfanylpropanoate)

INCHI for NP0306187 (dodecyl 3-sulfanylpropanoate)

Structure for NP0306187 (dodecyl 3-sulfanylpropanoate)

3D Structure for NP0306187 (dodecyl 3-sulfanylpropanoate)