5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one

C11H9ClN2OS — CID 114790969

IUPAC5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(Sc2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C11H9ClN2OS/c1-7-2-4-8(5-3-7)16-11-9(12)10(15)13-6-14-11/h2-6H,1H3,(H,13,14,15)
InChIKeyYFHXGUNQGUEESU-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.88
Rot. Bonds2

About 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one

5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114790969) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114790969
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(Sc2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C11H9ClN2OS/c1-7-2-4-8(5-3-7)16-11-9(12)10(15)13-6-14-11/h2-6H,1H3,(H,13,14,15)
InChIKeyYFHXGUNQGUEESU-UHFFFAOYSA-N
XLogP2.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one (CID 114790969) is 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one is Cc1ccc(Sc2nc[nH]c(=O)c2Cl)cc1.
What is the InChIKey of 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is YFHXGUNQGUEESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c1-7-2-4-8(5-3-7)16-11-9(12)10(15)13-6-14-11/h2-6H,1H3,(H,13,14,15).
What are the key properties of 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one?
5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 252.73 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114790969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).