6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H9ClN2OS2 — CID 873673

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H9ClN2OS2/c12-7-1-3-9(4-2-7)17-6-8-5-10(15)14-11(16)13-8/h1-5H,6H2,(H2,13,14,15,16)
InChIKeyYWBVXRBPAQCKNG-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.38
Rot. Bonds3

About 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 873673) has the molecular formula C11H9ClN2OS2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID873673
Molecular FormulaC11H9ClN2OS2
Molecular Weight284.79 g/mol
Exact Mass283.98
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H9ClN2OS2/c12-7-1-3-9(4-2-7)17-6-8-5-10(15)14-11(16)13-8/h1-5H,6H2,(H2,13,14,15,16)
InChIKeyYWBVXRBPAQCKNG-UHFFFAOYSA-N
XLogP3.38
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.38
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)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 873673) is 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(CSc2ccc(Cl)cc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is YWBVXRBPAQCKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS2/c12-7-1-3-9(4-2-7)17-6-8-5-10(15)14-11(16)13-8/h1-5H,6H2,(H2,13,14,15,16).
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 284.79 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 873673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).