5-benzyl-1,3-oxathiolan-2-one

C10H10O2S — CID 11424110

IUPAC5-benzyl-1,3-oxathiolan-2-one
SMILESO=C1OC(Cc2ccccc2)CS1
InChIInChI=1S/C10H10O2S/c11-10-12-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyUFMFCXQXYASEBB-UHFFFAOYSA-N
MW194.26 g/mol
LogP2.48
Rot. Bonds2

About 5-benzyl-1,3-oxathiolan-2-one

5-benzyl-1,3-oxathiolan-2-one (PubChem CID 11424110) has the molecular formula C10H10O2S and a molecular weight of 194.26 g/mol. Its IUPAC name is 5-benzyl-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-benzyl-1,3-oxathiolan-2-one
PubChem CID11424110
Molecular FormulaC10H10O2S
Molecular Weight194.26 g/mol
Exact Mass194.04
IUPAC Name5-benzyl-1,3-oxathiolan-2-one
SMILESO=C1OC(Cc2ccccc2)CS1
InChIInChI=1S/C10H10O2S/c11-10-12-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyUFMFCXQXYASEBB-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-benzyl-1,3-oxathiolan-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 5-benzyl-1,3-oxathiolan-2-one?
The IUPAC name of 5-benzyl-1,3-oxathiolan-2-one (CID 11424110) is 5-benzyl-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-benzyl-1,3-oxathiolan-2-one?
The canonical SMILES for 5-benzyl-1,3-oxathiolan-2-one is O=C1OC(Cc2ccccc2)CS1.
What is the InChIKey of 5-benzyl-1,3-oxathiolan-2-one?
The InChIKey is UFMFCXQXYASEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c11-10-12-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 5-benzyl-1,3-oxathiolan-2-one?
5-benzyl-1,3-oxathiolan-2-one has a molecular weight of 194.26 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 5-benzyl-1,3-oxathiolan-2-one is sourced from PubChem (CID 11424110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).