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6017-11-4 molecular structure
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2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]acetic acid

ChemBase ID: 59720
Molecular Formular: C10H10N2O2S
Molecular Mass: 222.2636
Monoisotopic Mass: 222.04629857
SMILES and InChIs

SMILES:
n1c([nH]c2c1cccc2)CSCC(=O)O
Canonical SMILES:
OC(=O)CSCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C10H10N2O2S/c13-10(14)6-15-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey:
BLUMZAJRPJMXSA-UHFFFAOYSA-N

Cite this record

CBID:59720 http://www.chembase.cn/molecule-59720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]acetic acid
IUPAC Traditional name
[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]acetic acid
Synonyms
2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]acetic acid
2-(((1H-benzo[d]imidazol-2-yl)methyl)thio)acetic acid
[(1H-Benzimidazol-2-ylmethyl)thio]acetic acid
CAS Number
6017-11-4
MDL Number
MFCD00022682
PubChem SID
162064483
PubChem CID
275437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 275437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1256323  H Acceptors
H Donor LogD (pH = 5.5) -0.25873277 
LogD (pH = 7.4) -1.8365827  Log P -0.011577236 
Molar Refractivity 58.1216 cm3 Polarizability 23.741268 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.456 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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