2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone

C15H19BrOS — CID 66056070

IUPAC2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone
SMILESCC1CCCC(C(=O)CSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H19BrOS/c1-11-3-2-4-12(9-11)15(17)10-18-14-7-5-13(16)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyHCLWCNDPQJSICM-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.94
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone

2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone (PubChem CID 66056070) has the molecular formula C15H19BrOS and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone
PubChem CID66056070
Molecular FormulaC15H19BrOS
Molecular Weight327.29 g/mol
Exact Mass326.03
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone
SMILESCC1CCCC(C(=O)CSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H19BrOS/c1-11-3-2-4-12(9-11)15(17)10-18-14-7-5-13(16)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyHCLWCNDPQJSICM-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351345
2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanol
CID 66056467
1-cyclopentyl-2-(4-methoxyphenyl)sulfanylethanone
CID 58762545
N-[4-(2-cyclohexyl-2-oxoethyl)sulfanylphenyl]acetamide
CID 47138243
2-(4-ethylphenyl)-1-(3-methylcyclohexyl)ethanone
CID 63409929
2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone
CID 65136343
2-(4-bromophenyl)sulfanyl-N-methyl-1-(3-methylcyclohexyl)ethanamine
CID 66055303
2-amino-1-(3-methylcyclohexyl)ethanone
CID 116548396
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78918852
2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741401
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone (CID 66056070) is 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone is CC1CCCC(C(=O)CSc2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone?
The InChIKey is HCLWCNDPQJSICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrOS/c1-11-3-2-4-12(9-11)15(17)10-18-14-7-5-13(16)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone?
2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone has a molecular weight of 327.29 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(3-methylcyclohexyl)ethanone is sourced from PubChem (CID 66056070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).