1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone

C15H19BrOS — CID 82972468

IUPAC1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1SC1CCCC(C)C1
InChIInChI=1S/C15H19BrOS/c1-10-4-3-5-13(8-10)18-15-9-12(16)6-7-14(15)11(2)17/h6-7,9-10,13H,3-5,8H2,1-2H3
InChIKeyVLYUITVASUGEHQ-UHFFFAOYSA-N
MW327.29 g/mol
LogP5.32
Rot. Bonds3

About 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone

1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone (PubChem CID 82972468) has the molecular formula C15H19BrOS and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
PubChem CID82972468
Molecular FormulaC15H19BrOS
Molecular Weight327.29 g/mol
Exact Mass326.03
IUPAC Name1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1SC1CCCC(C)C1
InChIInChI=1S/C15H19BrOS/c1-10-4-3-5-13(8-10)18-15-9-12(16)6-7-14(15)11(2)17/h6-7,9-10,13H,3-5,8H2,1-2H3
InChIKeyVLYUITVASUGEHQ-UHFFFAOYSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-bromo-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

Related Compounds

1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 62721722
1-[5-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanol
CID 82973207
1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 104529457
2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid
CID 81239015
4-chloro-N'-hydroxy-2-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide
CID 55180427
3-amino-N,N-dimethyl-4-(3-methylcyclohexyl)sulfanylbenzamide
CID 82989697
1-(4-bromo-2-ethylsulfanylphenyl)ethanone
CID 82972458
3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 115542654
5-bromo-2-cyclohexylsulfanylbenzoic acid
CID 114896238
1-(4-bromo-2-cyclopentyloxyphenyl)ethanone
CID 70085923
(1R)-1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanol
CID 78951607

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone (CID 82972468) is 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Br)cc1SC1CCCC(C)C1.
What is the InChIKey of 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The InChIKey is VLYUITVASUGEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrOS/c1-10-4-3-5-13(8-10)18-15-9-12(16)6-7-14(15)11(2)17/h6-7,9-10,13H,3-5,8H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone has a molecular weight of 327.29 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 82972468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).