1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone

C16H22OS — CID 64774486

IUPAC1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone
SMILESCCC1CCC(Sc2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C16H22OS/c1-3-13-7-9-15(10-8-13)18-16-6-4-5-14(11-16)12(2)17/h4-6,11,13,15H,3,7-10H2,1-2H3
InChIKeyNUGVSWFZHJFPOL-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.95
Rot. Bonds4

About 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone

1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone (PubChem CID 64774486) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone
PubChem CID64774486
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone
SMILESCCC1CCC(Sc2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C16H22OS/c1-3-13-7-9-15(10-8-13)18-16-6-4-5-14(11-16)12(2)17/h4-6,11,13,15H,3,7-10H2,1-2H3
InChIKeyNUGVSWFZHJFPOL-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone (CID 64774486) is 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone is CCC1CCC(Sc2cccc(C(C)=O)c2)CC1.
What is the InChIKey of 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone?
The InChIKey is NUGVSWFZHJFPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-3-13-7-9-15(10-8-13)18-16-6-4-5-14(11-16)12(2)17/h4-6,11,13,15H,3,7-10H2,1-2H3.
What are the key properties of 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone?
1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone has a molecular weight of 262.42 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 64774486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).