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

C9H7F3N2O2S — CID 150701344

IUPAC4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile
SMILESCc1nc(S(=O)CCC(F)=C(F)F)oc1C#N
InChIInChI=1S/C9H7F3N2O2S/c1-5-7(4-13)16-9(14-5)17(15)3-2-6(10)8(11)12/h2-3H2,1H3
InChIKeyJLYGNSKWGALLPJ-UHFFFAOYSA-N
MW264.23 g/mol
LogP2.43
Rot. Bonds4

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

4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile (PubChem CID 150701344) has the molecular formula C9H7F3N2O2S and a molecular weight of 264.23 g/mol. Its IUPAC name is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile
PubChem CID150701344
Molecular FormulaC9H7F3N2O2S
Molecular Weight264.23 g/mol
Exact Mass264.02
IUPAC Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile
SMILESCc1nc(S(=O)CCC(F)=C(F)F)oc1C#N
InChIInChI=1S/C9H7F3N2O2S/c1-5-7(4-13)16-9(14-5)17(15)3-2-6(10)8(11)12/h2-3H2,1H3
InChIKeyJLYGNSKWGALLPJ-UHFFFAOYSA-N
XLogP2.43
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile?
The IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile (CID 150701344) is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile.
What is the SMILES notation for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile?
The canonical SMILES for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile is Cc1nc(S(=O)CCC(F)=C(F)F)oc1C#N.
What is the InChIKey of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile?
The InChIKey is JLYGNSKWGALLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2S/c1-5-7(4-13)16-9(14-5)17(15)3-2-6(10)8(11)12/h2-3H2,1H3.
What are the key properties of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile?
4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile has a molecular weight of 264.23 g/mol, XLogP of 2.43, 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-enylsulfinyl)-1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 150701344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).