2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone

C16H21BrOS — CID 66143548

IUPAC2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
SMILESCCC1CCCCC1C(=O)CSc1cccc(Br)c1
InChIInChI=1S/C16H21BrOS/c1-2-12-6-3-4-9-15(12)16(18)11-19-14-8-5-7-13(17)10-14/h5,7-8,10,12,15H,2-4,6,9,11H2,1H3
InChIKeyNDEJOULLZXGHCO-UHFFFAOYSA-N
MW341.31 g/mol
LogP5.33
Rot. Bonds5

About 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone

2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone (PubChem CID 66143548) has the molecular formula C16H21BrOS and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
PubChem CID66143548
Molecular FormulaC16H21BrOS
Molecular Weight341.31 g/mol
Exact Mass340.05
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
SMILESCCC1CCCCC1C(=O)CSc1cccc(Br)c1
InChIInChI=1S/C16H21BrOS/c1-2-12-6-3-4-9-15(12)16(18)11-19-14-8-5-7-13(17)10-14/h5,7-8,10,12,15H,2-4,6,9,11H2,1H3
InChIKeyNDEJOULLZXGHCO-UHFFFAOYSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
CID 66147247
2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
CID 66142772
2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921263
2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 97331088
(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide
CID 97331093
1-(2-ethylcyclohexyl)-2-phenylpropan-1-one
CID 114029031
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740
1-(2-ethylcyclohexyl)-2-(2-fluorophenyl)ethanone
CID 63862356
2-(3-bromophenyl)sulfanyl-1-cycloheptylethanol
CID 82932372
(2-ethylcyclohexyl) 2-phenylsulfanylacetate
CID 533053
trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol
CID 67808949
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone (CID 66143548) is 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone is CCC1CCCCC1C(=O)CSc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone?
The InChIKey is NDEJOULLZXGHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrOS/c1-2-12-6-3-4-9-15(12)16(18)11-19-14-8-5-7-13(17)10-14/h5,7-8,10,12,15H,2-4,6,9,11H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone?
2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone has a molecular weight of 341.31 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone is sourced from PubChem (CID 66143548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).