2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid

C15H14O2S — CID 81293580

IUPAC2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
SMILESCc1ccccc1Sc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H14O2S/c1-10-5-3-4-6-14(10)18-12-7-8-13(15(16)17)11(2)9-12/h3-9H,1-2H3,(H,16,17)
InChIKeyALNCREKDPFDCQS-UHFFFAOYSA-N
MW258.34 g/mol
LogP4.15
Rot. Bonds3

About 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid

2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid (PubChem CID 81293580) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
PubChem CID81293580
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
SMILESCc1ccccc1Sc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H14O2S/c1-10-5-3-4-6-14(10)18-12-7-8-13(15(16)17)11(2)9-12/h3-9H,1-2H3,(H,16,17)
InChIKeyALNCREKDPFDCQS-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
1-[2-amino-4-(2-methylphenyl)sulfanylphenyl]ethanone
CID 104529441
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
2-methyl-4-propan-2-ylsulfanylbenzoic acid
CID 81293778
4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid
CID 81294256
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
(2-methyl-4-phenylsulfanylphenyl)-phenylmethanone
CID 141421522
6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 63379837
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 81293892
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone
CID 154135705

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid (CID 81293580) is 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid is Cc1ccccc1Sc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid?
The InChIKey is ALNCREKDPFDCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-10-5-3-4-6-14(10)18-12-7-8-13(15(16)17)11(2)9-12/h3-9H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid?
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid has a molecular weight of 258.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 81293580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).