1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone

C16H21BrO3S — CID 64637769

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone
SMILESCOc1ccc(C(=O)CS(=O)C2CCCC(C)C2)cc1Br
InChIInChI=1S/C16H21BrO3S/c1-11-4-3-5-13(8-11)21(19)10-15(18)12-6-7-16(20-2)14(17)9-12/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyMXTICGSBLFVNRI-UHFFFAOYSA-N
MW373.31 g/mol
LogP3.97
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone

1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone (PubChem CID 64637769) has the molecular formula C16H21BrO3S and a molecular weight of 373.31 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone
PubChem CID64637769
Molecular FormulaC16H21BrO3S
Molecular Weight373.31 g/mol
Exact Mass372.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone
SMILESCOc1ccc(C(=O)CS(=O)C2CCCC(C)C2)cc1Br
InChIInChI=1S/C16H21BrO3S/c1-11-4-3-5-13(8-11)21(19)10-15(18)12-6-7-16(20-2)14(17)9-12/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyMXTICGSBLFVNRI-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-2-(3-methylcyclohexyl)sulfinylethanone
CID 64635308
1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone
CID 63407399
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
1-(3-bromo-4-methoxyphenyl)-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 60681492
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 114314711
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764057
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone (CID 64637769) is 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone is COc1ccc(C(=O)CS(=O)C2CCCC(C)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone?
The InChIKey is MXTICGSBLFVNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3S/c1-11-4-3-5-13(8-11)21(19)10-15(18)12-6-7-16(20-2)14(17)9-12/h6-7,9,11,13H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone?
1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone has a molecular weight of 373.31 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone is sourced from PubChem (CID 64637769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).