2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one

C11H18O2S — CID 15094902

IUPAC2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one
SMILESO=C1CCCCC1CCC1OCCS1
InChIInChI=1S/C11H18O2S/c12-10-4-2-1-3-9(10)5-6-11-13-7-8-14-11/h9,11H,1-8H2
InChIKeyJFKAPNRENYKYRI-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.62
Rot. Bonds3

About 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one

2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one (PubChem CID 15094902) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one
PubChem CID15094902
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one
SMILESO=C1CCCCC1CCC1OCCS1
InChIInChI=1S/C11H18O2S/c12-10-4-2-1-3-9(10)5-6-11-13-7-8-14-11/h9,11H,1-8H2
InChIKeyJFKAPNRENYKYRI-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one?
The IUPAC name of 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one (CID 15094902) is 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one?
The canonical SMILES for 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one is O=C1CCCCC1CCC1OCCS1.
What is the InChIKey of 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one?
The InChIKey is JFKAPNRENYKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c12-10-4-2-1-3-9(10)5-6-11-13-7-8-14-11/h9,11H,1-8H2.
What are the key properties of 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one?
2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one has a molecular weight of 214.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-oxathiolan-2-yl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 15094902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).