3-methyl-2-(trifluoromethylsulfonyl)but-1-ene

C6H9F3O2S — CID 89138166

IUPAC3-methyl-2-(trifluoromethylsulfonyl)but-1-ene
SMILESC=C(C(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-4(2)5(3)12(10,11)6(7,8)9/h4H,3H2,1-2H3
InChIKeyGWEJTKSNJZUABX-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.09
Rot. Bonds2

About 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene

3-methyl-2-(trifluoromethylsulfonyl)but-1-ene (PubChem CID 89138166) has the molecular formula C6H9F3O2S and a molecular weight of 202.20 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethylsulfonyl)but-1-ene
PubChem CID89138166
Molecular FormulaC6H9F3O2S
Molecular Weight202.20 g/mol
Exact Mass202.03
IUPAC Name3-methyl-2-(trifluoromethylsulfonyl)but-1-ene
SMILESC=C(C(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-4(2)5(3)12(10,11)6(7,8)9/h4H,3H2,1-2H3
InChIKeyGWEJTKSNJZUABX-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane
CID 167588573
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
1-(trifluoromethylsulfonyl)ethanol
CID 126732557
2-[sulfino(trifluoromethyl)amino]propane
CID 57055946
[dimethyl(3-methylbut-1-en-2-yloxy)silyl] trifluoromethanesulfonate
CID 10266340
1-aminoethanol;trifluoromethanesulfonic acid
CID 87298984
imino-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane
CID 172535458
trifluoro(methylsulfonyl)methane
CID 11215049
2-fluoro-2-methylpropane;bis(2-methylpropane);2-methylprop-1-ene
CID 157176532
2,2-difluoropropane;bis(2-methylpropane);bis(2-methylprop-1-ene)
CID 160802962
trifluoromethylsulfonylformic acid
CID 54036452
propan-2-yl trifluoromethanesulfonate
CID 10877967

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene?
The IUPAC name of 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene (CID 89138166) is 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene.
What is the SMILES notation for 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene?
The canonical SMILES for 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene is C=C(C(C)C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene?
The InChIKey is GWEJTKSNJZUABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2S/c1-4(2)5(3)12(10,11)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene?
3-methyl-2-(trifluoromethylsulfonyl)but-1-ene has a molecular weight of 202.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethylsulfonyl)but-1-ene is sourced from PubChem (CID 89138166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).