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

C16H21ClOS — CID 66147247

IUPAC2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
SMILESCCC1CCCCC1C(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C16H21ClOS/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
InChIKeyKVOJBPNZXRGYSE-UHFFFAOYSA-N
MW296.86 g/mol
LogP5.22
Rot. Bonds5

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

2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone (PubChem CID 66147247) has the molecular formula C16H21ClOS and a molecular weight of 296.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
PubChem CID66147247
Molecular FormulaC16H21ClOS
Molecular Weight296.86 g/mol
Exact Mass296.10
IUPAC Name2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
SMILESCCC1CCCCC1C(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C16H21ClOS/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
InChIKeyKVOJBPNZXRGYSE-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.86
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
CID 66143548
2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone
CID 105102408
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909435
1-(3-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propan-2-one
CID 66145984
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 79559089
2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 62647379
(3-bromo-4-chlorophenyl)-(2-ethylcyclohexyl)methanone
CID 115565963
2-(3-chlorophenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 63406943
(2-ethylcyclohexyl) 2-phenylsulfanylacetate
CID 533053

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone (CID 66147247) is 2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone is CCC1CCCCC1C(=O)CSc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone?
The InChIKey is KVOJBPNZXRGYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClOS/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-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone?
2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone has a molecular weight of 296.86 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone is sourced from PubChem (CID 66147247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).