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159222-24-9 molecular structure
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2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

ChemBase ID: 11630
Molecular Formular: C10H10N2O2S
Molecular Mass: 222.2636
Monoisotopic Mass: 222.04629857
SMILES and InChIs

SMILES:
c1(nc2c(n1C)cccc2)SCC(=O)O
Canonical SMILES:
OC(=O)CSc1nc2c(n1C)cccc2
InChI:
InChI=1S/C10H10N2O2S/c1-12-8-5-3-2-4-7(8)11-10(12)15-6-9(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey:
MCMIGLPXWPOCTD-UHFFFAOYSA-N

Cite this record

CBID:11630 http://www.chembase.cn/molecule-11630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(1-methyl-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
Synonyms
(1-Methyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CAS Number
159222-24-9
MDL Number
MFCD03274728
PubChem SID
160974937
PubChem CID
796323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 796323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6957312  H Acceptors
H Donor LogD (pH = 5.5) 0.48491338 
LogD (pH = 7.4) -1.1666738  Log P 1.360052 
Molar Refractivity 58.3296 cm3 Polarizability 23.663927 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156 - 158°C expand Show data source
Hydrophobicity(logP)
1.909 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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