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

C11H9ClN2OS — CID 30595510

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one
SMILESO=c1nccc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H9ClN2OS/c12-9-3-1-8(2-4-9)7-16-10-5-6-13-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyZABQHRAZAOBFER-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.72
Rot. Bonds3

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

6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one (PubChem CID 30595510) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one
PubChem CID30595510
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one
SMILESO=c1nccc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H9ClN2OS/c12-9-3-1-8(2-4-9)7-16-10-5-6-13-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyZABQHRAZAOBFER-UHFFFAOYSA-N
XLogP2.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one (CID 30595510) is 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one is O=c1nccc(SCc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The InChIKey is ZABQHRAZAOBFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-9-3-1-8(2-4-9)7-16-10-5-6-13-11(15)14-10/h1-6H,7H2,(H,13,14,15).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one has a molecular weight of 252.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 30595510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).