2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C13H11ClN2O2S — CID 135887538

IUPAC2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C13H11ClN2O2S/c1-8-5-12(18)16-13(15-8)19-7-11(17)9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H,15,16,18)
InChIKeyPVXUVXUKJGWRGY-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.71
Rot. Bonds4

About 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135887538) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135887538
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C13H11ClN2O2S/c1-8-5-12(18)16-13(15-8)19-7-11(17)9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H,15,16,18)
InChIKeyPVXUVXUKJGWRGY-UHFFFAOYSA-N
XLogP2.71
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135887538) is 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PVXUVXUKJGWRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-8-5-12(18)16-13(15-8)19-7-11(17)9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H,15,16,18).
What are the key properties of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 294.76 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135887538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).