(E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene

C5H7BrF2S — CID 87187684

IUPAC(E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene
SMILESCSC/C=C/C(F)(F)Br
InChIInChI=1S/C5H7BrF2S/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3/b3-2+
InChIKeyOJYAZBZYQBTKFT-NSCUHMNNSA-N
MW217.08 g/mol
LogP2.89
Rot. Bonds3

About (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene

(E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene (PubChem CID 87187684) has the molecular formula C5H7BrF2S and a molecular weight of 217.08 g/mol. Its IUPAC name is (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene.

Molecular Properties

Compound Name(E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene
PubChem CID87187684
Molecular FormulaC5H7BrF2S
Molecular Weight217.08 g/mol
Exact Mass215.94
IUPAC Name(E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene
SMILESCSC/C=C/C(F)(F)Br
InChIInChI=1S/C5H7BrF2S/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3/b3-2+
InChIKeyOJYAZBZYQBTKFT-NSCUHMNNSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene?
The IUPAC name of (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene (CID 87187684) is (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene.
What is the SMILES notation for (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene?
The canonical SMILES for (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene is CSC/C=C/C(F)(F)Br.
What is the InChIKey of (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene?
The InChIKey is OJYAZBZYQBTKFT-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H7BrF2S/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3/b3-2+.
What are the key properties of (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene?
(E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene has a molecular weight of 217.08 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene is sourced from PubChem (CID 87187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).