5-benzyl-1,3-oxathiolane-2-thione

C10H10OS2 — CID 23568274

IUPAC5-benzyl-1,3-oxathiolane-2-thione
SMILESS=C1OC(Cc2ccccc2)CS1
InChIInChI=1S/C10H10OS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyCILJGZULKPUUAX-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.65
Rot. Bonds2

About 5-benzyl-1,3-oxathiolane-2-thione

5-benzyl-1,3-oxathiolane-2-thione (PubChem CID 23568274) has the molecular formula C10H10OS2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-benzyl-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-benzyl-1,3-oxathiolane-2-thione
PubChem CID23568274
Molecular FormulaC10H10OS2
Molecular Weight210.32 g/mol
Exact Mass210.02
IUPAC Name5-benzyl-1,3-oxathiolane-2-thione
SMILESS=C1OC(Cc2ccccc2)CS1
InChIInChI=1S/C10H10OS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyCILJGZULKPUUAX-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,3-oxathiolane-2-thione?
The IUPAC name of 5-benzyl-1,3-oxathiolane-2-thione (CID 23568274) is 5-benzyl-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-benzyl-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-benzyl-1,3-oxathiolane-2-thione is S=C1OC(Cc2ccccc2)CS1.
What is the InChIKey of 5-benzyl-1,3-oxathiolane-2-thione?
The InChIKey is CILJGZULKPUUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS2/c12-10-11-9(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-oxathiolane-2-thione?
5-benzyl-1,3-oxathiolane-2-thione has a molecular weight of 210.32 g/mol, XLogP of 2.65, 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-oxathiolane-2-thione is sourced from PubChem (CID 23568274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).