6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C12H11ClN2O2S — CID 3579495

IUPAC6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccc(Cl)cc2)c1CCO
InChIInChI=1S/C12H11ClN2O2S/c13-8-3-1-7(2-4-8)10-9(5-6-16)11(17)15-12(18)14-10/h1-4,16H,5-6H2,(H2,14,15,17,18)
InChIKeyAHVVFOMVJQSBGA-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.29
Rot. Bonds3

About 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3579495) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3579495
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccc(Cl)cc2)c1CCO
InChIInChI=1S/C12H11ClN2O2S/c13-8-3-1-7(2-4-8)10-9(5-6-16)11(17)15-12(18)14-10/h1-4,16H,5-6H2,(H2,14,15,17,18)
InChIKeyAHVVFOMVJQSBGA-UHFFFAOYSA-N
XLogP2.29
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3579495) is 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(-c2ccc(Cl)cc2)c1CCO.
What is the InChIKey of 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AHVVFOMVJQSBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c13-8-3-1-7(2-4-8)10-9(5-6-16)11(17)15-12(18)14-10/h1-4,16H,5-6H2,(H2,14,15,17,18).
What are the key properties of 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 282.75 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3579495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).