2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C18H22O2S — CID 118708951

IUPAC2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1SC1CCCCC1
InChIInChI=1S/C18H22O2S/c19-16-11-14(13-7-3-1-4-8-13)12-17(20)18(16)21-15-9-5-2-6-10-15/h1,3-4,7-8,14-15,19H,2,5-6,9-12H2
InChIKeyFECMCAMNQXKRAT-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.97
Rot. Bonds3

About 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708951) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708951
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1SC1CCCCC1
InChIInChI=1S/C18H22O2S/c19-16-11-14(13-7-3-1-4-8-13)12-17(20)18(16)21-15-9-5-2-6-10-15/h1,3-4,7-8,14-15,19H,2,5-6,9-12H2
InChIKeyFECMCAMNQXKRAT-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-5-phenylcyclohex-2-en-1-one
CID 3258759
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
5-[(3-Benzoylphenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one
CID 135494162
3-Hydroxy-2-[(2-hydroxy-4-methyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5-methylcyclohex-2-en-1-one
CID 231532
3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 2806060
3-Benzyl-5-hexadecyl-4-hydroxy-5-methyl-thiophen-2-one
CID 135425240
3-Benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one
CID 135964443
2-(3-tritylsulfanylpropyl)pentanedioic Acid
CID 11134118
3-Benzyl-2-hydroxy-6-phenyl-4H-thiopyran-4-one
CID 209199
6-Tritylsulfanyl-hexanoic acid
CID 21480969
2,9-Dihydroxy-1,8-diphenyl-6,12-dithiadispiro[3.2.3^{7}.2^{4}]dodeca-1,8-diene-3,10-dione
CID 343196
3-Hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 2729667

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708951) is 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1SC1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is FECMCAMNQXKRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c19-16-11-14(13-7-3-1-4-8-13)12-17(20)18(16)21-15-9-5-2-6-10-15/h1,3-4,7-8,14-15,19H,2,5-6,9-12H2.
What are the key properties of 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 302.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).