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58089-25-1 molecular structure
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2-sulfanyl-1H-1,3-benzodiazole-5-carboxylic acid

ChemBase ID: 90935
Molecular Formular: C8H6N2O2S
Molecular Mass: 194.21044
Monoisotopic Mass: 194.01499844
SMILES and InChIs

SMILES:
n1c(S)[nH]c2c1cc(cc2)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)nc([nH]2)S
InChI:
InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKey:
DCRZVUIGGYMOBI-UHFFFAOYSA-N

Cite this record

CBID:90935 http://www.chembase.cn/molecule-90935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfanyl-1H-1,3-benzodiazole-5-carboxylic acid
2-sulfanyl-1H-1,3-benzodiazole-6-carboxylic acid
IUPAC Traditional name
2-sulfanyl-1H-1,3-benzodiazole-5-carboxylic acid
2-sulfanyl-3H-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-Thio-1H-benzimidazole-5-carboxylic acid 97%
2-mercapto-1H-benzimidazole-6-carboxylic acid
2-Mercapto-3H-benzoimidazole-5-carboxylic acid
CAS Number
58089-25-1
MDL Number
MFCD01318607
MFCD01233170
MFCD01831245
PubChem SID
162077639
PubChem CID
703333

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 703333 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1526802  H Acceptors
H Donor LogD (pH = 5.5) -0.15583134 
LogD (pH = 7.4) -1.7174866  Log P 0.65014464 
Molar Refractivity 49.7078 cm3 Polarizability 20.038172 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.858 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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