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

C12H11ClN2OS — CID 135412226

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyKAYFBYGQLVMKBS-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.02
Rot. Bonds3

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

2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135412226) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135412226
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyKAYFBYGQLVMKBS-UHFFFAOYSA-N
XLogP3.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135412226) is 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is KAYFBYGQLVMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 266.75 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135412226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).