2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one

C12H11FN2O2S2 — CID 140536251

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one
SMILESCS(=O)c1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H11FN2O2S2/c1-19(17)10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyCCKAWHUVGCMXCU-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.94
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one

2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one (PubChem CID 140536251) has the molecular formula C12H11FN2O2S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one
PubChem CID140536251
Molecular FormulaC12H11FN2O2S2
Molecular Weight298.36 g/mol
Exact Mass298.02
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one
SMILESCS(=O)c1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H11FN2O2S2/c1-19(17)10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyCCKAWHUVGCMXCU-UHFFFAOYSA-N
XLogP1.94
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one (CID 140536251) is 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one is CS(=O)c1cnc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one?
The InChIKey is CCKAWHUVGCMXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S2/c1-19(17)10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one has a molecular weight of 298.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-1H-pyrimidin-6-one is sourced from PubChem (CID 140536251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).