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

C12H9ClN2O3S — CID 1108281

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)9(16)6-19-12-14-10(17)5-11(18)15-12/h1-5H,6H2,(H2,14,15,17,18)
InChIKeyZLEHTGIDTQSUPF-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.10
Rot. Bonds4

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

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 1108281) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID1108281
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)9(16)6-19-12-14-10(17)5-11(18)15-12/h1-5H,6H2,(H2,14,15,17,18)
InChIKeyZLEHTGIDTQSUPF-UHFFFAOYSA-N
XLogP2.10
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 1108281) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is O=C(CSc1nc(O)cc(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is ZLEHTGIDTQSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)9(16)6-19-12-14-10(17)5-11(18)15-12/h1-5H,6H2,(H2,14,15,17,18).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 296.74 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 1108281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).