2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

C12H12N2OS — CID 1177403

IUPAC2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCc2ccccc2)[nH]1
InChIInChI=1S/C12H12N2OS/c15-11-6-8-13-12(14-11)16-9-7-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,13,14,15)
InChIKeyKOMKFAIPIDLZQJ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.10
Rot. Bonds4

About 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 1177403) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID1177403
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCc2ccccc2)[nH]1
InChIInChI=1S/C12H12N2OS/c15-11-6-8-13-12(14-11)16-9-7-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,13,14,15)
InChIKeyKOMKFAIPIDLZQJ-UHFFFAOYSA-N
XLogP2.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (CID 1177403) is 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is O=c1ccnc(SCCc2ccccc2)[nH]1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is KOMKFAIPIDLZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c15-11-6-8-13-12(14-11)16-9-7-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,13,14,15).
What are the key properties of 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 232.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 1177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).