(3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one

C13H16O2S — CID 94824168

IUPAC(3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one
SMILESCc1ccc(S[C@H]2C[C@@H](C)OC2=O)cc1C
InChIInChI=1S/C13H16O2S/c1-8-4-5-11(6-9(8)2)16-12-7-10(3)15-13(12)14/h4-6,10,12H,7H2,1-3H3/t10-,12+/m1/s1
InChIKeyDDTKFWHFLIPKHR-PWSUYJOCSA-N
MW236.34 g/mol
LogP3.10
Rot. Bonds2

About (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one

(3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one (PubChem CID 94824168) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one
PubChem CID94824168
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one
SMILESCc1ccc(S[C@H]2C[C@@H](C)OC2=O)cc1C
InChIInChI=1S/C13H16O2S/c1-8-4-5-11(6-9(8)2)16-12-7-10(3)15-13(12)14/h4-6,10,12H,7H2,1-3H3/t10-,12+/m1/s1
InChIKeyDDTKFWHFLIPKHR-PWSUYJOCSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-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-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one (CID 94824168) is (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one is Cc1ccc(S[C@H]2C[C@@H](C)OC2=O)cc1C.
What is the InChIKey of (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one?
The InChIKey is DDTKFWHFLIPKHR-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H16O2S/c1-8-4-5-11(6-9(8)2)16-12-7-10(3)15-13(12)14/h4-6,10,12H,7H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one?
(3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one has a molecular weight of 236.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(3,4-dimethylphenyl)sulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 94824168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).