4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid

C13H9F3N2O2S — CID 62701786

IUPAC4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESCc1ccnc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N2O2S/c1-7-4-5-17-12(18-7)21-8-2-3-9(11(19)20)10(6-8)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyHIPOWRHISUTVHW-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.65
Rot. Bonds3

About 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid

4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid (PubChem CID 62701786) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
PubChem CID62701786
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Name4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESCc1ccnc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N2O2S/c1-7-4-5-17-12(18-7)21-8-2-3-9(11(19)20)10(6-8)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyHIPOWRHISUTVHW-UHFFFAOYSA-N
XLogP3.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 81293892
2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107282668
[4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine
CID 62267500
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 106926107
4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 114001043
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
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
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
CID 62304620
6-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775121

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid (CID 62701786) is 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid is Cc1ccnc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is HIPOWRHISUTVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c1-7-4-5-17-12(18-7)21-8-2-3-9(11(19)20)10(6-8)13(14,15)16/h2-6H,1H3,(H,19,20).
What are the key properties of 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid?
4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 314.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62701786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).