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Showing NP-Card for 3,3'-Thiobispropanoic acid (NP0336836)

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Record Information
Version2.0
Created at2024-09-11 08:03:10 UTC
Updated at2024-09-11 08:03:11 UTC
NP-MRD IDNP0336836
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,3'-Thiobispropanoic acid
Description3,3'-Thiobispropanoic acid, also known as 4-thiaheptanedioic acid or bis(2-carboxyethyl) sulfide, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. 3,3'-Thiobispropanoic acid is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336836 (3,3'-Thiobispropanoic acid)


  Mrv0541 05061305462D          

 11 10  0  0  0  0            999 V2000
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    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  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
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3D MOL for NP0336836 (3,3'-Thiobispropanoic acid)

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3D SDF for NP0336836 (3,3'-Thiobispropanoic acid)

  Mrv0541 05061305462D          

 11 10  0  0  0  0            999 V2000
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    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  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCSCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
ODJQKYXPKWQWNK-UHFFFAOYSA-N

> <FORMULA>
C6H10O4S

> <MOLECULAR_WEIGHT>
178.206

> <EXACT_MASS>
178.029979498

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.457906120756377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-carboxyethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.44601566233333323

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.607405012362791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8559006401161873

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
40.5581

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoic acid, 3,3'-thiobis-

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336836 (3,3'-Thiobispropanoic acid)
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PDB for NP0336836 (3,3'-Thiobispropanoic acid)
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      10.518   0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.517   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.852   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.186   0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.852   2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.516   0.564   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.850   2.874   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       7.851   0.564   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5    1    7    8                                                  
CONECT    6    2    9   10                                                  
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    3    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0336836 (3,3'-Thiobispropanoic acid)
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SMILES for NP0336836 (3,3'-Thiobispropanoic acid)
OC(=O)CCSCCC(O)=O
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INCHI for NP0336836 (3,3'-Thiobispropanoic acid)
InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
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Synonyms
ValueSource
3,3'-ThiobispropanoateGenerator
3,3'-Thiobis(propanoic acid)HMDB
3,3'-Thiobis-propanoic acidHMDB
3,3'-Thiodi-propionic acidHMDB
3,3'-Thiodipropanoic acidHMDB
3,3'-Thiodipropionic acid, 8ciHMDB
4-Thiaheptanedioic acidHMDB
beta ,beta '-Thiodipropionic acidHMDB
Bis(2-carboxyethyl) sulfideHMDB
Diethyl sulfide 2,2'-dicarboxylic acidHMDB
Diethyl sulfide b,b'-dicarboxylic acidHMDB
Sulfide, bis(2-carboxyethyl)HMDB
Thiodihydracrylic acidHMDB
Thiodipropionic acidHMDB
Tyox aHMDB
3-[(2-Carboxyethyl)sulfanyl]propanoateGenerator
3-[(2-Carboxyethyl)sulphanyl]propanoateGenerator
3-[(2-Carboxyethyl)sulphanyl]propanoic acidGenerator
Chemical FormulaC6H10O4S
Average Mass178.2060 Da
Monoisotopic Mass178.02998 Da
IUPAC Name3-[(2-carboxyethyl)sulfanyl]propanoic acid
Traditional Namepropanoic acid, 3,3'-thiobis-
CAS Registry NumberNot Available
SMILES
OC(=O)CCSCCC(O)=O
InChI Identifier
InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChI KeyODJQKYXPKWQWNK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.19ALOGPS
logP0.45ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.86ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.56 m³·mol⁻¹ChemAxon
Polarizability17.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031162  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003177  
KNApSAcK IDNot Available
Chemspider ID7805  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8096  
PDB IDNot Available
ChEBI ID1093323  
Good Scents IDNot Available
References
General ReferencesNot Available