3-(4-methylsulfanylphenyl)benzoic acid

C14H12O2S — CID 2760067

IUPAC3-(4-methylsulfanylphenyl)benzoic acid
SMILESCSc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H12O2S/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyBJBNXCLQJHPZDB-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.77
Rot. Bonds3

About 3-(4-methylsulfanylphenyl)benzoic acid

3-(4-methylsulfanylphenyl)benzoic acid (PubChem CID 2760067) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)benzoic acid
PubChem CID2760067
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name3-(4-methylsulfanylphenyl)benzoic acid
SMILESCSc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H12O2S/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyBJBNXCLQJHPZDB-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)benzoic acid?
The IUPAC name of 3-(4-methylsulfanylphenyl)benzoic acid (CID 2760067) is 3-(4-methylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)benzoic acid?
The canonical SMILES for 3-(4-methylsulfanylphenyl)benzoic acid is CSc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)benzoic acid?
The InChIKey is BJBNXCLQJHPZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 3-(4-methylsulfanylphenyl)benzoic acid?
3-(4-methylsulfanylphenyl)benzoic acid has a molecular weight of 244.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 2760067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).