5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene

C7H9BrClF3S — CID 91115113

IUPAC5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene
SMILESCCSCC=CC(F)(Cl)C(F)(F)Br
InChIInChI=1S/C7H9BrClF3S/c1-2-13-5-3-4-6(9,10)7(8,11)12/h3-4H,2,5H2,1H3
InChIKeyIPJHHVBSGROJCU-UHFFFAOYSA-N
MW297.57 g/mol
LogP4.19
Rot. Bonds5

About 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene

5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene (PubChem CID 91115113) has the molecular formula C7H9BrClF3S and a molecular weight of 297.57 g/mol. Its IUPAC name is 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene.

Molecular Properties

Compound Name5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene
PubChem CID91115113
Molecular FormulaC7H9BrClF3S
Molecular Weight297.57 g/mol
Exact Mass295.92
IUPAC Name5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene
SMILESCCSCC=CC(F)(Cl)C(F)(F)Br
InChIInChI=1S/C7H9BrClF3S/c1-2-13-5-3-4-6(9,10)7(8,11)12/h3-4H,2,5H2,1H3
InChIKeyIPJHHVBSGROJCU-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene?
The IUPAC name of 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene (CID 91115113) is 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene.
What is the SMILES notation for 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene?
The canonical SMILES for 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene is CCSCC=CC(F)(Cl)C(F)(F)Br.
What is the InChIKey of 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene?
The InChIKey is IPJHHVBSGROJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrClF3S/c1-2-13-5-3-4-6(9,10)7(8,11)12/h3-4H,2,5H2,1H3.
What are the key properties of 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene?
5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene has a molecular weight of 297.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene is sourced from PubChem (CID 91115113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).