4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

C13H12N2O2S — CID 963556

IUPAC4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1ccnc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H12N2O2S/c1-9-6-7-14-13(15-9)18-8-10-2-4-11(5-3-10)12(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyLDEISFCXFLYTMN-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.78
Rot. Bonds4

About 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 963556) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID963556
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1ccnc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H12N2O2S/c1-9-6-7-14-13(15-9)18-8-10-2-4-11(5-3-10)12(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyLDEISFCXFLYTMN-UHFFFAOYSA-N
XLogP2.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 963556) is 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is Cc1ccnc(SCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is LDEISFCXFLYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-6-7-14-13(15-9)18-8-10-2-4-11(5-3-10)12(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 260.32 g/mol, XLogP of 2.78, 4 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)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 963556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).