3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one

C18H24O2S — CID 10063650

IUPAC3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCC(C)C(Sc1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H24O2S/c1-12(2)17(21-13-8-6-5-7-9-13)16-14(19)10-18(3,4)11-15(16)20/h5-9,12,17,19H,10-11H2,1-4H3
InChIKeyKHTUUXHIXRHLMJ-UHFFFAOYSA-N
MW304.45 g/mol
LogP5.00
Rot. Bonds4

About 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one (PubChem CID 10063650) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one
PubChem CID10063650
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCC(C)C(Sc1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H24O2S/c1-12(2)17(21-13-8-6-5-7-9-13)16-14(19)10-18(3,4)11-15(16)20/h5-9,12,17,19H,10-11H2,1-4H3
InChIKeyKHTUUXHIXRHLMJ-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-5,5-dimethyl-2-[(phenylsulfonyl)methyl]-2-cyclohexen-1-one
CID 1486427
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione
CID 3573522
3-Hydroxy-5,5-dimethyl-2-(phenylthio)cyclohex-2-en-1-one
CID 2729649
3-Hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 4052839
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 7071346
2-[(5-Ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 177249753
3-Hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 2729667
3-Hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708875
2-(2-Ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708877
3-Hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708889
3-Hydroxy-2-(4-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708898
2-(4-Ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708899

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one (CID 10063650) is 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one is CC(C)C(Sc1ccccc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The InChIKey is KHTUUXHIXRHLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-12(2)17(21-13-8-6-5-7-9-13)16-14(19)10-18(3,4)11-15(16)20/h5-9,12,17,19H,10-11H2,1-4H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one has a molecular weight of 304.45 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10063650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).