5-(phenylsulfanylmethyl)oxolan-2-one

C11H12O2S — CID 10976691

IUPAC5-(phenylsulfanylmethyl)oxolan-2-one
SMILESO=C1CCC(CSc2ccccc2)O1
InChIInChI=1S/C11H12O2S/c12-11-7-6-9(13-11)8-14-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyINAKLRKVQCSFQZ-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.48
Rot. Bonds3

About 5-(phenylsulfanylmethyl)oxolan-2-one

5-(phenylsulfanylmethyl)oxolan-2-one (PubChem CID 10976691) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 5-(phenylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name5-(phenylsulfanylmethyl)oxolan-2-one
PubChem CID10976691
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name5-(phenylsulfanylmethyl)oxolan-2-one
SMILESO=C1CCC(CSc2ccccc2)O1
InChIInChI=1S/C11H12O2S/c12-11-7-6-9(13-11)8-14-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyINAKLRKVQCSFQZ-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 5-(phenylsulfanylmethyl)oxolan-2-one?
The IUPAC name of 5-(phenylsulfanylmethyl)oxolan-2-one (CID 10976691) is 5-(phenylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 5-(phenylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for 5-(phenylsulfanylmethyl)oxolan-2-one is O=C1CCC(CSc2ccccc2)O1.
What is the InChIKey of 5-(phenylsulfanylmethyl)oxolan-2-one?
The InChIKey is INAKLRKVQCSFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c12-11-7-6-9(13-11)8-14-10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of 5-(phenylsulfanylmethyl)oxolan-2-one?
5-(phenylsulfanylmethyl)oxolan-2-one has a molecular weight of 208.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 10976691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).