3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

C14H14N2O2S — CID 893891

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(C)nc(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H14N2O2S/c1-9-6-10(2)16-14(15-9)19-8-11-4-3-5-12(7-11)13(17)18/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyQTMPUELARDQEOP-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.08
Rot. Bonds4

About 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 893891) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID893891
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(C)nc(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H14N2O2S/c1-9-6-10(2)16-14(15-9)19-8-11-4-3-5-12(7-11)13(17)18/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyQTMPUELARDQEOP-UHFFFAOYSA-N
XLogP3.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 893891) is 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is Cc1cc(C)nc(SCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is QTMPUELARDQEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-6-10(2)16-14(15-9)19-8-11-4-3-5-12(7-11)13(17)18/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 274.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 893891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).