1-cyclohexylsulfanyl-4-phenylbutan-2-one

C16H22OS — CID 65139379

IUPAC1-cyclohexylsulfanyl-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)CSC1CCCCC1
InChIInChI=1S/C16H22OS/c17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-13H2
InChIKeyAHAWLONFABUPAH-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.25
Rot. Bonds6

About 1-cyclohexylsulfanyl-4-phenylbutan-2-one

1-cyclohexylsulfanyl-4-phenylbutan-2-one (PubChem CID 65139379) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-4-phenylbutan-2-one
PubChem CID65139379
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name1-cyclohexylsulfanyl-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)CSC1CCCCC1
InChIInChI=1S/C16H22OS/c17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-13H2
InChIKeyAHAWLONFABUPAH-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63115475
2-cyclohexylsulfanyl-N-phenylacetamide
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1-(2-chlorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139677
4-(2-cyclopentylsulfanylethyl)benzoic acid
CID 67025898
4-phenyl-1-[(2S)-pyrrolidin-2-yl]butan-2-one
CID 70184380
1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one
CID 73011539
1-cyclohexylsulfanyl-3-(4-ethylphenyl)propan-2-one
CID 65139729
1-cyclopentylsulfanylpentan-2-one
CID 63115613
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
CID 159388518
1-cyclopropyl-3-phenylpropan-1-one
CID 24725607

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-4-phenylbutan-2-one?
The IUPAC name of 1-cyclohexylsulfanyl-4-phenylbutan-2-one (CID 65139379) is 1-cyclohexylsulfanyl-4-phenylbutan-2-one.
What is the SMILES notation for 1-cyclohexylsulfanyl-4-phenylbutan-2-one?
The canonical SMILES for 1-cyclohexylsulfanyl-4-phenylbutan-2-one is O=C(CCc1ccccc1)CSC1CCCCC1.
What is the InChIKey of 1-cyclohexylsulfanyl-4-phenylbutan-2-one?
The InChIKey is AHAWLONFABUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-13H2.
What are the key properties of 1-cyclohexylsulfanyl-4-phenylbutan-2-one?
1-cyclohexylsulfanyl-4-phenylbutan-2-one has a molecular weight of 262.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-4-phenylbutan-2-one is sourced from PubChem (CID 65139379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).