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Showing NP-Card for Thiodiacetic acid (NP0136273)

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Record Information
Version1.0
Created at2022-05-12 15:10:15 UTC
Updated at2022-05-12 15:10:15 UTC
NP-MRD IDNP0136273
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiodiacetic acid
DescriptionThiodiacetic acid, also known as 2,2'-thiobisacetate or thiodi(acetate), belongs to the class of organic compounds known as thiodiacetic acid derivatives. Thiodiacetic acid derivatives are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom. Thiodiacetic acid is a weakly acidic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0136273 (Thiodiacetic acid)


  Mrv1652304062013092D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    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  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
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3D MOL for NP0136273 (Thiodiacetic acid)

     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -3.5681   -0.5031    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.1706   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.1302    0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -1.1096   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -0.2513   -1.0767 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.0164    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.8352    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    2.0382    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    0.4350   -0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.8157   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -1.4017   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.0338   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.0136    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.4605    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -0.2147    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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3D SDF for NP0136273 (Thiodiacetic acid)


  Mrv1652304062013092D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    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  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136273

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
UVZICZIVKIMRNE-UHFFFAOYSA-N

> <FORMULA>
C4H6O4S

> <MOLECULAR_WEIGHT>
150.153

> <EXACT_MASS>
149.99867937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.225884332620964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)sulfanyl]acetic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.4431216676666665

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.176087324046645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.381820440875025

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
31.356099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiodiglycolic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0136273 (Thiodiacetic acid)

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PDB for NP0136273 (Thiodiacetic acid)
HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.644   2.104   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.025  -0.206   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0136273 (Thiodiacetic acid)
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SMILES for NP0136273 (Thiodiacetic acid)
OC(=O)CSCC(O)=O
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INCHI for NP0136273 (Thiodiacetic acid)
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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Synonyms
ValueSource
(Carboxymethylthio)acetic acidChEBI
2,2'-Thiobisacetic acidChEBI
2,2'-Thiodiethanoic acidChEBI
Dicarboxymethyl sulfideChEBI
Thiodi(acetic acid)ChEBI
(Carboxymethylthio)acetateGenerator
2,2'-ThiobisacetateGenerator
2,2'-ThiodiethanoateGenerator
Dicarboxymethyl sulphideGenerator
Thiodi(acetate)Generator
ThiodiacetateGenerator
2,2'-Thiodiacetic acidHMDB
2,2'-Thiodiglycolic acidHMDB
alpha,Alpha'-dicarboxylic acidHMDB
Mercaptodiacetic acidHMDB
TDGAHMDB
Thiodiglycolic acidHMDB
Thiodiglycollic acidHMDB
Usaf CB-36HMDB
Usaf e-2HMDB
Chemical FormulaC4H6O4S
Average Mass150.1530 Da
Monoisotopic Mass149.99868 Da
IUPAC Name2-[(carboxymethyl)sulfanyl]acetic acid
Traditional Namethiodiglycolic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CSCC(O)=O
InChI Identifier
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChI KeyUVZICZIVKIMRNE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiodiacetic acid derivatives. Thiodiacetic acid derivatives are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentThiodiacetic acid derivatives  
Alternative Parents
Substituents
  • Thiodiacetic_acid
    • 

  • Fatty acid
    • 

  • 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 Descriptors
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
logP-0.24ALOGPS
logP-0.44ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.36 m³·mol⁻¹ChemAxon
Polarizability13.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0042032  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29017  
KEGG Compound IDC14872  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31277  
PDB IDNot Available
ChEBI ID35012  
Good Scents IDNot Available
References
General ReferencesNot Available