4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one

C10H7ClN2OS — CID 22424557

IUPAC4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one
SMILESO=c1c(=S)[nH]ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2OS/c11-7-1-3-8(4-2-7)13-6-5-12-9(15)10(13)14/h1-6H,(H,12,15)
InChIKeyLTIHZGAYCITFTD-UHFFFAOYSA-N
MW238.70 g/mol
LogP2.55
Rot. Bonds1

About 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one

4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one (PubChem CID 22424557) has the molecular formula C10H7ClN2OS and a molecular weight of 238.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one
PubChem CID22424557
Molecular FormulaC10H7ClN2OS
Molecular Weight238.70 g/mol
Exact Mass238.00
IUPAC Name4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one
SMILESO=c1c(=S)[nH]ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2OS/c11-7-1-3-8(4-2-7)13-6-5-12-9(15)10(13)14/h1-6H,(H,12,15)
InChIKeyLTIHZGAYCITFTD-UHFFFAOYSA-N
XLogP2.55
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 52.55
H-Bond Donors ≤ 51
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 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one?
The IUPAC name of 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one (CID 22424557) is 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one is O=c1c(=S)[nH]ccn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one?
The InChIKey is LTIHZGAYCITFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2OS/c11-7-1-3-8(4-2-7)13-6-5-12-9(15)10(13)14/h1-6H,(H,12,15).
What are the key properties of 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one?
4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one has a molecular weight of 238.70 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrazin-3-one is sourced from PubChem (CID 22424557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).