3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one

C17H24O3S — CID 105117697

IUPAC3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one
SMILESCc1ccccc1CCC(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C17H24O3S/c1-13-6-3-4-7-14(13)10-11-17(18)15-8-5-9-16(12-15)21(2,19)20/h3-4,6-7,15-16H,5,8-12H2,1-2H3
InChIKeyZSJIAKNHNSNXQK-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.10
Rot. Bonds5

About 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one

3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one (PubChem CID 105117697) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one
PubChem CID105117697
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one
SMILESCc1ccccc1CCC(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C17H24O3S/c1-13-6-3-4-7-14(13)10-11-17(18)15-8-5-9-16(12-15)21(2,19)20/h3-4,6-7,15-16H,5,8-12H2,1-2H3
InChIKeyZSJIAKNHNSNXQK-UHFFFAOYSA-N
XLogP3.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-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

1-cyclohexyl-3-(2-methylphenyl)propan-1-one
CID 24725660
1-cyclopropyl-3-(2-methylphenyl)propan-1-one
CID 24725657
1-cyclobutyl-3-(2,3-dimethylphenyl)propan-1-one
CID 24726267
1-cyclobutyl-3-(2-methylsulfanylphenyl)propan-1-one
CID 24725961
1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
CID 116556398
1-cyclobutyl-4-(2-methylphenyl)butan-2-one
CID 105102936
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 104799669
2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone
CID 105117657
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146906
1-cyclopropyl-2-(2-methylphenyl)ethanone
CID 39236490

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one (CID 105117697) is 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one is Cc1ccccc1CCC(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The InChIKey is ZSJIAKNHNSNXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-13-6-3-4-7-14(13)10-11-17(18)15-8-5-9-16(12-15)21(2,19)20/h3-4,6-7,15-16H,5,8-12H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one?
3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one has a molecular weight of 308.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one is sourced from PubChem (CID 105117697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).