3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C14H11F3N2O2S — CID 935454

IUPAC3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(C(F)(F)F)nc(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H11F3N2O2S/c1-8-5-11(14(15,16)17)19-13(18-8)22-7-9-3-2-4-10(6-9)12(20)21/h2-6H,7H2,1H3,(H,20,21)
InChIKeyVDHNZSXNWOKAQZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.79
Rot. Bonds4

About 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 935454) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID935454
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(C(F)(F)F)nc(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H11F3N2O2S/c1-8-5-11(14(15,16)17)19-13(18-8)22-7-9-3-2-4-10(6-9)12(20)21/h2-6H,7H2,1H3,(H,20,21)
InChIKeyVDHNZSXNWOKAQZ-UHFFFAOYSA-N
XLogP3.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 935454) is 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is Cc1cc(C(F)(F)F)nc(SCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is VDHNZSXNWOKAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-8-5-11(14(15,16)17)19-13(18-8)22-7-9-3-2-4-10(6-9)12(20)21/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 935454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).