2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one

C8H7F3N2OS — CID 1477324

IUPAC2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCC(F)=C(F)F)[nH]1
InChIInChI=1S/C8H7F3N2OS/c9-5(7(10)11)2-4-15-8-12-3-1-6(14)13-8/h1,3H,2,4H2,(H,12,13,14)
InChIKeyIBWHQGGCJZFUKJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.33
Rot. Bonds4

About 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one

2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 1477324) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID1477324
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCC(F)=C(F)F)[nH]1
InChIInChI=1S/C8H7F3N2OS/c9-5(7(10)11)2-4-15-8-12-3-1-6(14)13-8/h1,3H,2,4H2,(H,12,13,14)
InChIKeyIBWHQGGCJZFUKJ-UHFFFAOYSA-N
XLogP2.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one (CID 1477324) is 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one is O=c1ccnc(SCCC(F)=C(F)F)[nH]1.
What is the InChIKey of 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is IBWHQGGCJZFUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c9-5(7(10)11)2-4-15-8-12-3-1-6(14)13-8/h1,3H,2,4H2,(H,12,13,14).
What are the key properties of 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 236.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 1477324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).