2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid

C13H12N2O2S — CID 81293892

IUPAC2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1ccnc(Sc2ccc(C(=O)O)c(C)c2)n1
InChIInChI=1S/C13H12N2O2S/c1-8-7-10(3-4-11(8)12(16)17)18-13-14-6-5-9(2)15-13/h3-7H,1-2H3,(H,16,17)
InChIKeyCSHPIDZCXOFDOA-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.94
Rot. Bonds3

About 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid

2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 81293892) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID81293892
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1ccnc(Sc2ccc(C(=O)O)c(C)c2)n1
InChIInChI=1S/C13H12N2O2S/c1-8-7-10(3-4-11(8)12(16)17)18-13-14-6-5-9(2)15-13/h3-7H,1-2H3,(H,16,17)
InChIKeyCSHPIDZCXOFDOA-UHFFFAOYSA-N
XLogP2.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107282668
4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62701786
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
6-methyl-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62701272
6-(4-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 62269247
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid
CID 81294447
4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
CID 102477805
4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 5080814
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid (CID 81293892) is 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1ccnc(Sc2ccc(C(=O)O)c(C)c2)n1.
What is the InChIKey of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is CSHPIDZCXOFDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8-7-10(3-4-11(8)12(16)17)18-13-14-6-5-9(2)15-13/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid?
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 260.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 81293892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).