5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

C10H7ClN2O2S — CID 13199464

IUPAC5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccccc2O)c1Cl
InChIInChI=1S/C10H7ClN2O2S/c11-7-8(12-10(16)13-9(7)15)5-3-1-2-4-6(5)14/h1-4,14H,(H2,12,13,15,16)
InChIKeyGCJCFMZLNMKMQW-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.46
Rot. Bonds1

About 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 13199464) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID13199464
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccccc2O)c1Cl
InChIInChI=1S/C10H7ClN2O2S/c11-7-8(12-10(16)13-9(7)15)5-3-1-2-4-6(5)14/h1-4,14H,(H2,12,13,15,16)
InChIKeyGCJCFMZLNMKMQW-UHFFFAOYSA-N
XLogP2.46
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.46
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 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 13199464) is 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(-c2ccccc2O)c1Cl.
What is the InChIKey of 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is GCJCFMZLNMKMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c11-7-8(12-10(16)13-9(7)15)5-3-1-2-4-6(5)14/h1-4,14H,(H2,12,13,15,16).
What are the key properties of 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 254.70 g/mol, XLogP of 2.46, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 13199464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).