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

C7H6F3NO2S — CID 12993959

IUPAC2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole
SMILESO=S(CCC(F)=C(F)F)c1ncco1
InChIInChI=1S/C7H6F3NO2S/c8-5(6(9)10)1-4-14(12)7-11-2-3-13-7/h2-3H,1,4H2
InChIKeyNJCHYNSFOBKYFO-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.25
Rot. Bonds4

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

2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole (PubChem CID 12993959) has the molecular formula C7H6F3NO2S and a molecular weight of 225.19 g/mol. Its IUPAC name is 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole
PubChem CID12993959
Molecular FormulaC7H6F3NO2S
Molecular Weight225.19 g/mol
Exact Mass225.01
IUPAC Name2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole
SMILESO=S(CCC(F)=C(F)F)c1ncco1
InChIInChI=1S/C7H6F3NO2S/c8-5(6(9)10)1-4-14(12)7-11-2-3-13-7/h2-3H,1,4H2
InChIKeyNJCHYNSFOBKYFO-UHFFFAOYSA-N
XLogP2.25
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Triflyloxazole
CID 129737498
2-Butylsulfanyl-1,3-oxazole
CID 11171120
2-(3,4,4-Trifluoro-3-butenylthio)oxazole
CID 12993958
2-(3,4,4-Trifluorobut-3-enylsulfonyl)-1,3-oxazole
CID 12993960
2-(4,4-Difluorobut-3-enylsulfonylmethyl)-1,3-oxazole
CID 17890004
2-(4,4-Difluorobut-3-enylsulfanyl)-1,3-oxazole
CID 21850358
2-(4,4,4-Trifluorobut-1-enylsulfanyl)-1,3-oxazole
CID 66953876
2-(Trifluoromethylsulfinyl)-1,3-oxazole
CID 90258746
2-(3,4,4-Trifluorobut-1-enylsulfinyl)-1,3-oxazole
CID 91101186
2-Butylsulfanyl-5-deuterio-1,3-oxazole
CID 134857604
n-Butanesulfonyloxazole
CID 155801702
3,3,3-Trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid
CID 106920781

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole?
The IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole (CID 12993959) is 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole.
What is the SMILES notation for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole?
The canonical SMILES for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole is O=S(CCC(F)=C(F)F)c1ncco1.
What is the InChIKey of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole?
The InChIKey is NJCHYNSFOBKYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S/c8-5(6(9)10)1-4-14(12)7-11-2-3-13-7/h2-3H,1,4H2.
What are the key properties of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole?
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole has a molecular weight of 225.19 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole is sourced from PubChem (CID 12993959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).