[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate

C10H10F3NO3S — CID 12993974

IUPAC[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate
SMILESCC(=O)OCc1coc(SCCC(F)=C(F)F)n1
InChIInChI=1S/C10H10F3NO3S/c1-6(15)16-4-7-5-17-10(14-7)18-3-2-8(11)9(12)13/h5H,2-4H2,1H3
InChIKeyMCPAGHGZSDYGPU-UHFFFAOYSA-N
MW281.25 g/mol
LogP3.30
Rot. Bonds6

About [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate

[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate (PubChem CID 12993974) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate
PubChem CID12993974
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Name[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate
SMILESCC(=O)OCc1coc(SCCC(F)=C(F)F)n1
InChIInChI=1S/C10H10F3NO3S/c1-6(15)16-4-7-5-17-10(14-7)18-3-2-8(11)9(12)13/h5H,2-4H2,1H3
InChIKeyMCPAGHGZSDYGPU-UHFFFAOYSA-N
XLogP3.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate?
The IUPAC name of [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate (CID 12993974) is [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate.
What is the SMILES notation for [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate?
The canonical SMILES for [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate is CC(=O)OCc1coc(SCCC(F)=C(F)F)n1.
What is the InChIKey of [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate?
The InChIKey is MCPAGHGZSDYGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c1-6(15)16-4-7-5-17-10(14-7)18-3-2-8(11)9(12)13/h5H,2-4H2,1H3.
What are the key properties of [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate?
[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate has a molecular weight of 281.25 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-4-yl]methyl acetate is sourced from PubChem (CID 12993974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).