1-(Methylthio)cyclohexene

HCID 5325878

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Basic information

CAS: 4410-13-3
Standard SMILES: CSC1=CCCCC1
InChIKey: HNJZXUIBVXBJFK-UHFFFAOYSA-N
Molecular formula: C7H12S
Average molar mass: 128.24 g/mol
Monoisotopic mass: 128.06597156

Names & identifiers

Preferred name: 1-(Methylthio)cyclohexene
IUPAC: 1-methylsulfanylcyclohexene

Names & synonyms

1-(methylthio)cyclohexene1-(methylsulfanyl)cyclohex-1-ene4410-13-3SCHEMBL1145543SCHEMBL1145547DTXSID101312247InChI=1/C7H12S/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H

Database identifiers

CAS: 4410-13-3
PubChem CID: 5325878
DTXSID: DTXSID101312247
Nikkaji: J711.565B

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 94.6

Experimental & physicochemical properties

LogP3.3

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