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27784-55-0 molecular structure
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2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cyclopropylethan-1-one

ChemBase ID: 311296
Molecular Formular: C12H12N2OS
Molecular Mass: 232.30148
Monoisotopic Mass: 232.06703401
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)SCC(=O)C1CC1
Canonical SMILES:
O=C(C1CC1)CSc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C12H12N2OS/c15-11(8-5-6-8)7-16-12-13-9-3-1-2-4-10(9)14-12/h1-4,8H,5-7H2,(H,13,14)
InChIKey:
ATVWSZHDXNJBDB-UHFFFAOYSA-N

Cite this record

CBID:311296 http://www.chembase.cn/molecule-311296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cyclopropylethan-1-one
IUPAC Traditional name
2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cyclopropylethanone
Synonyms
2-(1H-benzimidazol-2-ylthio)-1-cyclopropylethanone
CAS Number
27784-55-0
MDL Number
MFCD01574358

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8276844  LogD (pH = 7.4) 2.8474064 
Log P 2.8480422  Molar Refractivity 64.3832 cm3
Polarizability 26.270412 Å3 Polar Surface Area 45.75 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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