5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole

C10H7F3O2S — CID 166440966

IUPAC5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole
SMILESC=C(SC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H7F3O2S/c1-6(16-10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4H,1,5H2
InChIKeyLWSRSACMLYRGCK-UHFFFAOYSA-N
MW248.22 g/mol
LogP3.64
Rot. Bonds2

About 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole

5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole (PubChem CID 166440966) has the molecular formula C10H7F3O2S and a molecular weight of 248.22 g/mol. Its IUPAC name is 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole
PubChem CID166440966
Molecular FormulaC10H7F3O2S
Molecular Weight248.22 g/mol
Exact Mass248.01
IUPAC Name5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole
SMILESC=C(SC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H7F3O2S/c1-6(16-10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4H,1,5H2
InChIKeyLWSRSACMLYRGCK-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole (CID 166440966) is 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole is C=C(SC(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole?
The InChIKey is LWSRSACMLYRGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2S/c1-6(16-10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4H,1,5H2.
What are the key properties of 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole?
5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole has a molecular weight of 248.22 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 166440966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).