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

C10H7ClN2OS2 — CID 3719445

IUPAC5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Sc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2OS2/c11-6-1-3-7(4-2-6)16-8-5-12-10(15)13-9(8)14/h1-5H,(H2,12,13,14,15)
InChIKeyVZSGDEWQFDMPBG-UHFFFAOYSA-N
MW270.77 g/mol
LogP3.24
Rot. Bonds2

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

5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3719445) has the molecular formula C10H7ClN2OS2 and a molecular weight of 270.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3719445
Molecular FormulaC10H7ClN2OS2
Molecular Weight270.77 g/mol
Exact Mass269.97
IUPAC Name5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Sc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2OS2/c11-6-1-3-7(4-2-6)16-8-5-12-10(15)13-9(8)14/h1-5H,(H2,12,13,14,15)
InChIKeyVZSGDEWQFDMPBG-UHFFFAOYSA-N
XLogP3.24
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.77
LogP ≤ 53.24
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 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 3719445) is 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VZSGDEWQFDMPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2OS2/c11-6-1-3-7(4-2-6)16-8-5-12-10(15)13-9(8)14/h1-5H,(H2,12,13,14,15).
What are the key properties of 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 270.77 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3719445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).