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2464-23-5 molecular structure
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2-oxo-3-sulfanylpropanoic acid

ChemBase ID: 125392
Molecular Formular: C3H4O3S
Molecular Mass: 120.12706
Monoisotopic Mass: 119.98811499
SMILES and InChIs

SMILES:
O=C(O)C(=O)CS
Canonical SMILES:
OC(=O)C(=O)CS
InChI:
InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)
InChIKey:
OJOLFAIGOXZBCI-UHFFFAOYSA-N

Cite this record

CBID:125392 http://www.chembase.cn/molecule-125392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-3-sulfanylpropanoic acid
IUPAC Traditional name
β-mercaptopyruvate
Synonyms
3-Mercaptopyruvic acid
CAS Number
2464-23-5
PubChem SID
162219742
PubChem CID
98
CHEBI ID
16208
Chemspider ID
96
KEGG ID
C00957
MeSH Name
3-mercaptopyruvic+acid
Wikipedia Title
3-Mercaptopyruvic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9127073  H Acceptors
H Donor LogD (pH = 5.5) -2.249066 
LogD (pH = 7.4) -3.1941307  Log P 0.29243937 
Molar Refractivity 25.8189 cm3 Polarizability 10.062199 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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