3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid

C13H16O3S — CID 103132733

IUPAC3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid
SMILESCC1CCC(CSc2cccc(C(=O)O)c2)O1
InChIInChI=1S/C13H16O3S/c1-9-5-6-11(16-9)8-17-12-4-2-3-10(7-12)13(14)15/h2-4,7,9,11H,5-6,8H2,1H3,(H,14,15)
InChIKeyKTVXYLSRGLNXSV-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.04
Rot. Bonds4

About 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid

3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid (PubChem CID 103132733) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid
PubChem CID103132733
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid
SMILESCC1CCC(CSc2cccc(C(=O)O)c2)O1
InChIInChI=1S/C13H16O3S/c1-9-5-6-11(16-9)8-17-12-4-2-3-10(7-12)13(14)15/h2-4,7,9,11H,5-6,8H2,1H3,(H,14,15)
InChIKeyKTVXYLSRGLNXSV-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5-methyloxolan-2-yl)methylsulfanyl]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

Related Compounds

1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
CID 103140399
benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol
CID 71407809
N-methyl-1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanamine
CID 103140426
3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid
CID 64535093
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
CID 66416936
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-(cyclopropylmethoxymethylsulfanyl)benzoic acid
CID 106929059
4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
CID 103135622
methanol;2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine
CID 142801955
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid (CID 103132733) is 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid is CC1CCC(CSc2cccc(C(=O)O)c2)O1.
What is the InChIKey of 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is KTVXYLSRGLNXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-5-6-11(16-9)8-17-12-4-2-3-10(7-12)13(14)15/h2-4,7,9,11H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid?
3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 252.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 103132733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).