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74-61-3 molecular structure
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2,3-disulfanylpropane-1-sulfonic acid

ChemBase ID: 125210
Molecular Formular: C3H8O3S3
Molecular Mass: 188.28882
Monoisotopic Mass: 187.96355712
SMILES and InChIs

SMILES:
O=S(=O)(O)CC(S)CS
Canonical SMILES:
SCC(CS(=O)(=O)O)S
InChI:
InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
InChIKey:
JLVSRWOIZZXQAD-UHFFFAOYSA-N

Cite this record

CBID:125210 http://www.chembase.cn/molecule-125210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-disulfanylpropane-1-sulfonic acid
IUPAC Traditional name
DMPS
Synonyms
2,3-Dimercapto-1-propanesulfonic acid
CAS Number
74-61-3
PubChem SID
162219560
PubChem CID
6321
CHEBI ID
888
Chemspider ID
6081
KEGG ID
C10922
MeSH Name
Unithiol
Wikipedia Title
2,3-Dimercapto-1-propanesulfonic_acid

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.9190507  H Acceptors
H Donor LogD (pH = 5.5) -2.4542587 
LogD (pH = 7.4) -2.4563901  Log P -0.0778724 
Molar Refractivity 41.3027 cm3 Polarizability 17.111816 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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