4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile

C9H7F3N2OS — CID 150786910

IUPAC4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
SMILESCc1nc(SCCC(F)=C(F)F)oc1C#N
InChIInChI=1S/C9H7F3N2OS/c1-5-7(4-13)15-9(14-5)16-3-2-6(10)8(11)12/h2-3H2,1H3
InChIKeyKDAWLRCGAJXSAV-UHFFFAOYSA-N
MW248.23 g/mol
LogP3.41
Rot. Bonds4

About 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile

4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile (PubChem CID 150786910) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
PubChem CID150786910
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
SMILESCc1nc(SCCC(F)=C(F)F)oc1C#N
InChIInChI=1S/C9H7F3N2OS/c1-5-7(4-13)15-9(14-5)16-3-2-6(10)8(11)12/h2-3H2,1H3
InChIKeyKDAWLRCGAJXSAV-UHFFFAOYSA-N
XLogP3.41
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile 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 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile?
The IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile (CID 150786910) is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile.
What is the SMILES notation for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile?
The canonical SMILES for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile is Cc1nc(SCCC(F)=C(F)F)oc1C#N.
What is the InChIKey of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile?
The InChIKey is KDAWLRCGAJXSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-5-7(4-13)15-9(14-5)16-3-2-6(10)8(11)12/h2-3H2,1H3.
What are the key properties of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile?
4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile has a molecular weight of 248.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 150786910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).