5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole

C10H7F3O2S — CID 166441110

IUPAC5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole
SMILESFC(F)(F)S/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C10H7F3O2S/c11-10(12,13)16-4-3-7-1-2-8-9(5-7)15-6-14-8/h1-5H,6H2/b4-3+
InChIKeyDBMNTHQAQVENAR-ONEGZZNKSA-N
MW248.22 g/mol
LogP3.64
Rot. Bonds2

About 5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole

5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole (PubChem CID 166441110) has the molecular formula C10H7F3O2S and a molecular weight of 248.22 g/mol. Its IUPAC name is 5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole
PubChem CID166441110
Molecular FormulaC10H7F3O2S
Molecular Weight248.22 g/mol
Exact Mass248.01
IUPAC Name5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole
SMILESFC(F)(F)S/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C10H7F3O2S/c11-10(12,13)16-4-3-7-1-2-8-9(5-7)15-6-14-8/h1-5H,6H2/b4-3+
InChIKeyDBMNTHQAQVENAR-ONEGZZNKSA-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-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole (CID 166441110) is 5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole is FC(F)(F)S/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole?
The InChIKey is DBMNTHQAQVENAR-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H7F3O2S/c11-10(12,13)16-4-3-7-1-2-8-9(5-7)15-6-14-8/h1-5H,6H2/b4-3+.
What are the key properties of 5-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole?
5-[(E)-2-(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-[(E)-2-(trifluoromethylsulfanyl)ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 166441110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).