(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one

C12H14O2S — CID 95154271

IUPAC(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](SCc2ccccc2)C(=O)O1
InChIInChI=1S/C12H14O2S/c1-9-7-11(12(13)14-9)15-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyOADPXXKPBOQIBJ-KOLCDFICSA-N
MW222.31 g/mol
LogP2.62
Rot. Bonds3

About (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one

(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one (PubChem CID 95154271) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
PubChem CID95154271
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](SCc2ccccc2)C(=O)O1
InChIInChI=1S/C12H14O2S/c1-9-7-11(12(13)14-9)15-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyOADPXXKPBOQIBJ-KOLCDFICSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one (CID 95154271) is (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one is C[C@@H]1C[C@H](SCc2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one?
The InChIKey is OADPXXKPBOQIBJ-KOLCDFICSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-7-11(12(13)14-9)15-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one?
(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one has a molecular weight of 222.31 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 (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 95154271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).