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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Related Compounds

4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 91312736
(E)-1,1,1-trifluoro-4-propylsulfanylbut-2-ene
CID 173027117
1,1,1-trifluoro-4-propylsulfanylbut-2-ene
CID 91527042
2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 90747408
4-ethylsulfanylbut-2-enal
CID 175388020
(2R)-1-bromo-2-chloro-1,1,2-trifluorobutane
CID 95757021
2-ethylsulfanylacetaldehyde
CID 12726335
(E)-1-ethylsulfanyl-4-ethylsulfinylbut-2-ene
CID 59288249
4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
CID 91562919
(2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene
CID 159174808
1,2-dibromo-1,1-dichloro-2,2-difluoroethane
CID 2773960
1-bromo-1-chloro-1-fluoroethane
CID 57450899

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).