thiolan-2-yl benzoate

C11H12O2S — CID 13451038

IUPACthiolan-2-yl benzoate
SMILESO=C(OC1CCCS1)c1ccccc1
InChIInChI=1S/C11H12O2S/c12-11(9-5-2-1-3-6-9)13-10-7-4-8-14-10/h1-3,5-6,10H,4,7-8H2
InChIKeyGFQZMGVKSGNWGT-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.70
Rot. Bonds2

About thiolan-2-yl benzoate

thiolan-2-yl benzoate (PubChem CID 13451038) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is thiolan-2-yl benzoate.

Molecular Properties

Compound Namethiolan-2-yl benzoate
PubChem CID13451038
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namethiolan-2-yl benzoate
SMILESO=C(OC1CCCS1)c1ccccc1
InChIInChI=1S/C11H12O2S/c12-11(9-5-2-1-3-6-9)13-10-7-4-8-14-10/h1-3,5-6,10H,4,7-8H2
InChIKeyGFQZMGVKSGNWGT-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze thiolan-2-yl benzoate 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 thiolan-2-yl benzoate?
The IUPAC name of thiolan-2-yl benzoate (CID 13451038) is thiolan-2-yl benzoate.
What is the SMILES notation for thiolan-2-yl benzoate?
The canonical SMILES for thiolan-2-yl benzoate is O=C(OC1CCCS1)c1ccccc1.
What is the InChIKey of thiolan-2-yl benzoate?
The InChIKey is GFQZMGVKSGNWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c12-11(9-5-2-1-3-6-9)13-10-7-4-8-14-10/h1-3,5-6,10H,4,7-8H2.
What are the key properties of thiolan-2-yl benzoate?
thiolan-2-yl benzoate has a molecular weight of 208.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-2-yl benzoate is sourced from PubChem (CID 13451038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).