1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone

C15H20OS — CID 62721722

IUPAC1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccccc1SC1CCCC(C)C1
InChIInChI=1S/C15H20OS/c1-11-6-5-7-13(10-11)17-15-9-4-3-8-14(15)12(2)16/h3-4,8-9,11,13H,5-7,10H2,1-2H3
InChIKeyQUZSXZDKVZWRNT-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.56
Rot. Bonds3

About 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone

1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone (PubChem CID 62721722) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
PubChem CID62721722
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccccc1SC1CCCC(C)C1
InChIInChI=1S/C15H20OS/c1-11-6-5-7-13(10-11)17-15-9-4-3-8-14(15)12(2)16/h3-4,8-9,11,13H,5-7,10H2,1-2H3
InChIKeyQUZSXZDKVZWRNT-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone (CID 62721722) is 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone is CC(=O)c1ccccc1SC1CCCC(C)C1.
What is the InChIKey of 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The InChIKey is QUZSXZDKVZWRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-11-6-5-7-13(10-11)17-15-9-4-3-8-14(15)12(2)16/h3-4,8-9,11,13H,5-7,10H2,1-2H3.
What are the key properties of 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone has a molecular weight of 248.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 62721722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).