2-benzylsulfanyl-1-ethylpyrimidin-4-one

C13H14N2OS — CID 52837096

IUPAC2-benzylsulfanyl-1-ethylpyrimidin-4-one
SMILESCCn1ccc(=O)nc1SCc1ccccc1
InChIInChI=1S/C13H14N2OS/c1-2-15-9-8-12(16)14-13(15)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyWVOVBTWVBNOJEN-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.56
Rot. Bonds4

About 2-benzylsulfanyl-1-ethylpyrimidin-4-one

2-benzylsulfanyl-1-ethylpyrimidin-4-one (PubChem CID 52837096) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-ethylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-ethylpyrimidin-4-one
PubChem CID52837096
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name2-benzylsulfanyl-1-ethylpyrimidin-4-one
SMILESCCn1ccc(=O)nc1SCc1ccccc1
InChIInChI=1S/C13H14N2OS/c1-2-15-9-8-12(16)14-13(15)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyWVOVBTWVBNOJEN-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-ethylpyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-1-ethylpyrimidin-4-one (CID 52837096) is 2-benzylsulfanyl-1-ethylpyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-1-ethylpyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-1-ethylpyrimidin-4-one is CCn1ccc(=O)nc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-ethylpyrimidin-4-one?
The InChIKey is WVOVBTWVBNOJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-15-9-8-12(16)14-13(15)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-ethylpyrimidin-4-one?
2-benzylsulfanyl-1-ethylpyrimidin-4-one has a molecular weight of 246.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-ethylpyrimidin-4-one is sourced from PubChem (CID 52837096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).