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

C8H8F3NOS — CID 12993962

IUPAC4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
SMILESCc1coc(SCCC(F)=C(F)F)n1
InChIInChI=1S/C8H8F3NOS/c1-5-4-13-8(12-5)14-3-2-6(9)7(10)11/h4H,2-3H2,1H3
InChIKeyXYPVAEAPDICPDE-UHFFFAOYSA-N
MW223.22 g/mol
LogP3.54
Rot. Bonds4

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

4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole (PubChem CID 12993962) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
PubChem CID12993962
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
SMILESCc1coc(SCCC(F)=C(F)F)n1
InChIInChI=1S/C8H8F3NOS/c1-5-4-13-8(12-5)14-3-2-6(9)7(10)11/h4H,2-3H2,1H3
InChIKeyXYPVAEAPDICPDE-UHFFFAOYSA-N
XLogP3.54
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The IUPAC name of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole (CID 12993962) is 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The canonical SMILES for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole is Cc1coc(SCCC(F)=C(F)F)n1.
What is the InChIKey of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The InChIKey is XYPVAEAPDICPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-5-4-13-8(12-5)14-3-2-6(9)7(10)11/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole has a molecular weight of 223.22 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 12993962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).