2-methyl-6-(3-methylsulfanylphenyl)benzoic acid

C15H14O2S — CID 53226385

IUPAC2-methyl-6-(3-methylsulfanylphenyl)benzoic acid
SMILESCSc1cccc(-c2cccc(C)c2C(=O)O)c1
InChIInChI=1S/C15H14O2S/c1-10-5-3-8-13(14(10)15(16)17)11-6-4-7-12(9-11)18-2/h3-9H,1-2H3,(H,16,17)
InChIKeyKWJHWSONGCKCTA-UHFFFAOYSA-N
MW258.34 g/mol
LogP4.08
Rot. Bonds3

About 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid

2-methyl-6-(3-methylsulfanylphenyl)benzoic acid (PubChem CID 53226385) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-6-(3-methylsulfanylphenyl)benzoic acid
PubChem CID53226385
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name2-methyl-6-(3-methylsulfanylphenyl)benzoic acid
SMILESCSc1cccc(-c2cccc(C)c2C(=O)O)c1
InChIInChI=1S/C15H14O2S/c1-10-5-3-8-13(14(10)15(16)17)11-6-4-7-12(9-11)18-2/h3-9H,1-2H3,(H,16,17)
InChIKeyKWJHWSONGCKCTA-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid?
The IUPAC name of 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid (CID 53226385) is 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid?
The canonical SMILES for 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid is CSc1cccc(-c2cccc(C)c2C(=O)O)c1.
What is the InChIKey of 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid?
The InChIKey is KWJHWSONGCKCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-10-5-3-8-13(14(10)15(16)17)11-6-4-7-12(9-11)18-2/h3-9H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid?
2-methyl-6-(3-methylsulfanylphenyl)benzoic acid has a molecular weight of 258.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 53226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).