3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one

C11H18O2S — CID 106495056

IUPAC3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCC(SCC2CCCO2)C1
InChIInChI=1S/C11H18O2S/c12-9-3-1-5-11(7-9)14-8-10-4-2-6-13-10/h10-11H,1-8H2
InChIKeyRSMCRIJXIZEFJO-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.41
Rot. Bonds3

About 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one

3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one (PubChem CID 106495056) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one
PubChem CID106495056
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCC(SCC2CCCO2)C1
InChIInChI=1S/C11H18O2S/c12-9-3-1-5-11(7-9)14-8-10-4-2-6-13-10/h10-11H,1-8H2
InChIKeyRSMCRIJXIZEFJO-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one?
The IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one (CID 106495056) is 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one is O=C1CCCC(SCC2CCCO2)C1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one?
The InChIKey is RSMCRIJXIZEFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c12-9-3-1-5-11(7-9)14-8-10-4-2-6-13-10/h10-11H,1-8H2.
What are the key properties of 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one?
3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one has a molecular weight of 214.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 106495056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).