6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one

C9H6ClN3OS — CID 2818532

IUPAC6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc(=S)[nH]1
InChIInChI=1S/C9H6ClN3OS/c10-6-3-1-5(2-4-6)7-11-8(14)13-9(15)12-7/h1-4H,(H2,11,12,13,14,15)
InChIKeyKGJIDWCDNYBLCZ-UHFFFAOYSA-N
MW239.69 g/mol
LogP2.15
Rot. Bonds1

About 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one

6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one (PubChem CID 2818532) has the molecular formula C9H6ClN3OS and a molecular weight of 239.69 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one
PubChem CID2818532
Molecular FormulaC9H6ClN3OS
Molecular Weight239.69 g/mol
Exact Mass238.99
IUPAC Name6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc(=S)[nH]1
InChIInChI=1S/C9H6ClN3OS/c10-6-3-1-5(2-4-6)7-11-8(14)13-9(15)12-7/h1-4H,(H2,11,12,13,14,15)
InChIKeyKGJIDWCDNYBLCZ-UHFFFAOYSA-N
XLogP2.15
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 52.15
H-Bond Donors ≤ 52
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)-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one (CID 2818532) is 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc(=S)[nH]1.
What is the InChIKey of 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The InChIKey is KGJIDWCDNYBLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3OS/c10-6-3-1-5(2-4-6)7-11-8(14)13-9(15)12-7/h1-4H,(H2,11,12,13,14,15).
What are the key properties of 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one?
6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one has a molecular weight of 239.69 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 2818532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).