2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone

C16H28OS — CID 65139373

IUPAC2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone
SMILESCCC1CCC(C(=O)CSC2CCCCC2)CC1
InChIInChI=1S/C16H28OS/c1-2-13-8-10-14(11-9-13)16(17)12-18-15-6-4-3-5-7-15/h13-15H,2-12H2,1H3
InChIKeyVAVVAHQWEPXJMD-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.84
Rot. Bonds5

About 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone

2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone (PubChem CID 65139373) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone
PubChem CID65139373
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone
SMILESCCC1CCC(C(=O)CSC2CCCCC2)CC1
InChIInChI=1S/C16H28OS/c1-2-13-8-10-14(11-9-13)16(17)12-18-15-6-4-3-5-7-15/h13-15H,2-12H2,1H3
InChIKeyVAVVAHQWEPXJMD-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone?
The IUPAC name of 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone (CID 65139373) is 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone?
The canonical SMILES for 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone is CCC1CCC(C(=O)CSC2CCCCC2)CC1.
What is the InChIKey of 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone?
The InChIKey is VAVVAHQWEPXJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-2-13-8-10-14(11-9-13)16(17)12-18-15-6-4-3-5-7-15/h13-15H,2-12H2,1H3.
What are the key properties of 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone?
2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone has a molecular weight of 268.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-(4-ethylcyclohexyl)ethanone is sourced from PubChem (CID 65139373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).