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

C8H5F3N2O2S — CID 150339106

IUPAC2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile
SMILESN#Cc1cnc(S(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C8H5F3N2O2S/c9-6(7(10)11)1-2-16(14)8-13-4-5(3-12)15-8/h4H,1-2H2
InChIKeyGRHWUHFQCGTQPB-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.12
Rot. Bonds4

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

2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile (PubChem CID 150339106) has the molecular formula C8H5F3N2O2S and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile
PubChem CID150339106
Molecular FormulaC8H5F3N2O2S
Molecular Weight250.20 g/mol
Exact Mass250.00
IUPAC Name2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile
SMILESN#Cc1cnc(S(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C8H5F3N2O2S/c9-6(7(10)11)1-2-16(14)8-13-4-5(3-12)15-8/h4H,1-2H2
InChIKeyGRHWUHFQCGTQPB-UHFFFAOYSA-N
XLogP2.12
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile?
The IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile (CID 150339106) is 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile.
What is the SMILES notation for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile?
The canonical SMILES for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile is N#Cc1cnc(S(=O)CCC(F)=C(F)F)o1.
What is the InChIKey of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile?
The InChIKey is GRHWUHFQCGTQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2S/c9-6(7(10)11)1-2-16(14)8-13-4-5(3-12)15-8/h4H,1-2H2.
What are the key properties of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile?
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile has a molecular weight of 250.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 150339106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).