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337488-10-5 molecular structure
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2-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclopropylethan-1-one

ChemBase ID: 311293
Molecular Formular: C12H11NOS2
Molecular Mass: 249.35184
Monoisotopic Mass: 249.02820598
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)SCC(=O)C1CC1
Canonical SMILES:
O=C(C1CC1)CSc1nc2c(s1)cccc2
InChI:
InChI=1S/C12H11NOS2/c14-10(8-5-6-8)7-15-12-13-9-3-1-2-4-11(9)16-12/h1-4,8H,5-7H2
InChIKey:
REJPVPZBYINWPC-UHFFFAOYSA-N

Cite this record

CBID:311293 http://www.chembase.cn/molecule-311293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclopropylethan-1-one
IUPAC Traditional name
2-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclopropylethanone
Synonyms
2-(1,3-benzothiazol-2-ylthio)-1-cyclopropylethanone
CAS Number
337488-10-5
MDL Number
MFCD01574365

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) 3.7019951  LogD (pH = 7.4) 3.70201 
Log P 3.7020102  Molar Refractivity 66.5434 cm3
Polarizability 27.249346 Å3 Polar Surface Area 29.96 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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