1-(cyclohepten-1-yl)-2-phenylsulfanylethanone

C15H18OS — CID 106651892

IUPAC1-(cyclohepten-1-yl)-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)C1=CCCCCC1
InChIInChI=1S/C15H18OS/c16-15(13-8-4-1-2-5-9-13)12-17-14-10-6-3-7-11-14/h3,6-8,10-11H,1-2,4-5,9,12H2
InChIKeyFQUBQBMSXLRZGK-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.24
Rot. Bonds4

About 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone

1-(cyclohepten-1-yl)-2-phenylsulfanylethanone (PubChem CID 106651892) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-2-phenylsulfanylethanone
PubChem CID106651892
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name1-(cyclohepten-1-yl)-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)C1=CCCCCC1
InChIInChI=1S/C15H18OS/c16-15(13-8-4-1-2-5-9-13)12-17-14-10-6-3-7-11-14/h3,6-8,10-11H,1-2,4-5,9,12H2
InChIKeyFQUBQBMSXLRZGK-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone
CID 106651942
1-(cyclohexen-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106651945
2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone
CID 106651877
3-amino-1-(cyclohepten-1-yl)propan-1-one
CID 106655124
2-butan-2-ylsulfanyl-1-(cycloocten-1-yl)ethanone
CID 106651882
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707
1-(cyclohepten-1-yl)-2-quinolin-2-ylethanone
CID 103450531
N,N-dibenzylcycloheptene-1-carboxamide
CID 101069096
2-[2-(aminomethyl)phenyl]-1-(cyclohexen-1-yl)ethanone
CID 106655576
1-(cyclohexen-1-yl)-2-(2-methylphenyl)ethanone
CID 62077966
1-(cyclohepten-1-yl)-3-(2-methylphenyl)propan-1-one
CID 106656000
1-(cyclohepten-1-yl)-2-thiophen-2-ylethanone
CID 103450496

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone (CID 106651892) is 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone is O=C(CSc1ccccc1)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone?
The InChIKey is FQUBQBMSXLRZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c16-15(13-8-4-1-2-5-9-13)12-17-14-10-6-3-7-11-14/h3,6-8,10-11H,1-2,4-5,9,12H2.
What are the key properties of 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone?
1-(cyclohepten-1-yl)-2-phenylsulfanylethanone has a molecular weight of 246.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 106651892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).