3-(thiolan-2-yl)benzoic acid

C11H12O2S — CID 105462090

IUPAC3-(thiolan-2-yl)benzoic acid
SMILESO=C(O)c1cccc(C2CCCS2)c1
InChIInChI=1S/C11H12O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1,3-4,7,10H,2,5-6H2,(H,12,13)
InChIKeyDKIFBXXFQYMARQ-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.95
Rot. Bonds2

About 3-(thiolan-2-yl)benzoic acid

3-(thiolan-2-yl)benzoic acid (PubChem CID 105462090) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-(thiolan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(thiolan-2-yl)benzoic acid
PubChem CID105462090
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name3-(thiolan-2-yl)benzoic acid
SMILESO=C(O)c1cccc(C2CCCS2)c1
InChIInChI=1S/C11H12O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1,3-4,7,10H,2,5-6H2,(H,12,13)
InChIKeyDKIFBXXFQYMARQ-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(thiolan-2-yl)benzoic acid 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 3-(thiolan-2-yl)benzoic acid?
The IUPAC name of 3-(thiolan-2-yl)benzoic acid (CID 105462090) is 3-(thiolan-2-yl)benzoic acid.
What is the SMILES notation for 3-(thiolan-2-yl)benzoic acid?
The canonical SMILES for 3-(thiolan-2-yl)benzoic acid is O=C(O)c1cccc(C2CCCS2)c1.
What is the InChIKey of 3-(thiolan-2-yl)benzoic acid?
The InChIKey is DKIFBXXFQYMARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1,3-4,7,10H,2,5-6H2,(H,12,13).
What are the key properties of 3-(thiolan-2-yl)benzoic acid?
3-(thiolan-2-yl)benzoic acid has a molecular weight of 208.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-2-yl)benzoic acid is sourced from PubChem (CID 105462090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).