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

C12H13F3N2OS — CID 152506342

IUPAC4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
SMILESCC(C)(C)c1nc(SCCC(F)=C(F)F)oc1C#N
InChIInChI=1S/C12H13F3N2OS/c1-12(2,3)9-8(6-16)18-11(17-9)19-5-4-7(13)10(14)15/h4-5H2,1-3H3
InChIKeyYENWYEANWORILS-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.40
Rot. Bonds4

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

4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile (PubChem CID 152506342) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
PubChem CID152506342
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
SMILESCC(C)(C)c1nc(SCCC(F)=C(F)F)oc1C#N
InChIInChI=1S/C12H13F3N2OS/c1-12(2,3)9-8(6-16)18-11(17-9)19-5-4-7(13)10(14)15/h4-5H2,1-3H3
InChIKeyYENWYEANWORILS-UHFFFAOYSA-N
XLogP4.40
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile (CID 152506342) is 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile is CC(C)(C)c1nc(SCCC(F)=C(F)F)oc1C#N.
What is the InChIKey of 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile?
The InChIKey is YENWYEANWORILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-12(2,3)9-8(6-16)18-11(17-9)19-5-4-7(13)10(14)15/h4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile?
4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile has a molecular weight of 290.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 152506342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).