3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C13H11ClN2O3S — CID 136848662

IUPAC3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(=O)[nH]c(SCc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C13H11ClN2O3S/c1-7-4-11(17)16-13(15-7)20-6-9-3-2-8(12(18)19)5-10(9)14/h2-5H,6H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyUBWQQCIOYHRJOC-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.72
Rot. Bonds4

About 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 136848662) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID136848662
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(=O)[nH]c(SCc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C13H11ClN2O3S/c1-7-4-11(17)16-13(15-7)20-6-9-3-2-8(12(18)19)5-10(9)14/h2-5H,6H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyUBWQQCIOYHRJOC-UHFFFAOYSA-N
XLogP2.72
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 136848662) is 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is Cc1cc(=O)[nH]c(SCc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is UBWQQCIOYHRJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-7-4-11(17)16-13(15-7)20-6-9-3-2-8(12(18)19)5-10(9)14/h2-5H,6H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 310.76 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136848662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).