3-methyl-3-phenylsulfanyloxolan-2-one

C11H12O2S — CID 12557556

IUPAC3-methyl-3-phenylsulfanyloxolan-2-one
SMILESCC1(Sc2ccccc2)CCOC1=O
InChIInChI=1S/C11H12O2S/c1-11(7-8-13-10(11)12)14-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyXZDGWZCKBFUMBM-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.48
Rot. Bonds2

About 3-methyl-3-phenylsulfanyloxolan-2-one

3-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 12557556) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name3-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID12557556
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name3-methyl-3-phenylsulfanyloxolan-2-one
SMILESCC1(Sc2ccccc2)CCOC1=O
InChIInChI=1S/C11H12O2S/c1-11(7-8-13-10(11)12)14-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyXZDGWZCKBFUMBM-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of 3-methyl-3-phenylsulfanyloxolan-2-one (CID 12557556) is 3-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for 3-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for 3-methyl-3-phenylsulfanyloxolan-2-one is CC1(Sc2ccccc2)CCOC1=O.
What is the InChIKey of 3-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is XZDGWZCKBFUMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-11(7-8-13-10(11)12)14-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 3-methyl-3-phenylsulfanyloxolan-2-one?
3-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 208.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 12557556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).