2-(3-methylsulfanylbenzoyl)benzoic acid

C15H12O3S — CID 91655850

IUPAC2-(3-methylsulfanylbenzoyl)benzoic acid
SMILESCSc1cccc(C(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C15H12O3S/c1-19-11-6-4-5-10(9-11)14(16)12-7-2-3-8-13(12)15(17)18/h2-9H,1H3,(H,17,18)
InChIKeyFKEWGJOBANBDPT-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.34
Rot. Bonds4

About 2-(3-methylsulfanylbenzoyl)benzoic acid

2-(3-methylsulfanylbenzoyl)benzoic acid (PubChem CID 91655850) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(3-methylsulfanylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylbenzoyl)benzoic acid
PubChem CID91655850
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Name2-(3-methylsulfanylbenzoyl)benzoic acid
SMILESCSc1cccc(C(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C15H12O3S/c1-19-11-6-4-5-10(9-11)14(16)12-7-2-3-8-13(12)15(17)18/h2-9H,1H3,(H,17,18)
InChIKeyFKEWGJOBANBDPT-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylsulfanylbenzoyl)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

2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
2-(3-methylbenzoyl)benzoic acid
CID 2801746
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
(2,4-dichlorophenyl)-(3-methylsulfanylphenyl)methanone
CID 146007568
(3-methylsulfanylphenyl)-(2,3,5,6-tetramethylphenyl)methanone
CID 134123591
3-methylsulfanyl-N'-phenylbenzohydrazide
CID 54107491
potassium;2-benzoylbenzoic acid;carbonic acid;hydride
CID 174538338
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
2-(3,4-dichlorobenzoyl)benzoic acid
CID 793356

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylbenzoyl)benzoic acid?
The IUPAC name of 2-(3-methylsulfanylbenzoyl)benzoic acid (CID 91655850) is 2-(3-methylsulfanylbenzoyl)benzoic acid.
What is the SMILES notation for 2-(3-methylsulfanylbenzoyl)benzoic acid?
The canonical SMILES for 2-(3-methylsulfanylbenzoyl)benzoic acid is CSc1cccc(C(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-(3-methylsulfanylbenzoyl)benzoic acid?
The InChIKey is FKEWGJOBANBDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-19-11-6-4-5-10(9-11)14(16)12-7-2-3-8-13(12)15(17)18/h2-9H,1H3,(H,17,18).
What are the key properties of 2-(3-methylsulfanylbenzoyl)benzoic acid?
2-(3-methylsulfanylbenzoyl)benzoic acid has a molecular weight of 272.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylbenzoyl)benzoic acid is sourced from PubChem (CID 91655850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).