(E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene

C9H12F6S2 — CID 134919681

IUPAC(E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene
SMILESCCCS/C(SCC)=C(/F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F6S2/c1-3-5-17-7(16-4-2)6(10)8(11,12)9(13,14)15/h3-5H2,1-2H3/b7-6+
InChIKeyISRQODPRKQTSHK-VOTSOKGWSA-N
MW298.32 g/mol
LogP5.22
Rot. Bonds6

About (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene

(E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene (PubChem CID 134919681) has the molecular formula C9H12F6S2 and a molecular weight of 298.32 g/mol. Its IUPAC name is (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene.

Molecular Properties

Compound Name(E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene
PubChem CID134919681
Molecular FormulaC9H12F6S2
Molecular Weight298.32 g/mol
Exact Mass298.03
IUPAC Name(E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene
SMILESCCCS/C(SCC)=C(/F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F6S2/c1-3-5-17-7(16-4-2)6(10)8(11,12)9(13,14)15/h3-5H2,1-2H3/b7-6+
InChIKeyISRQODPRKQTSHK-VOTSOKGWSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene?
The IUPAC name of (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene (CID 134919681) is (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene.
What is the SMILES notation for (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene?
The canonical SMILES for (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene is CCCS/C(SCC)=C(/F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene?
The InChIKey is ISRQODPRKQTSHK-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12F6S2/c1-3-5-17-7(16-4-2)6(10)8(11,12)9(13,14)15/h3-5H2,1-2H3/b7-6+.
What are the key properties of (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene?
(E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene has a molecular weight of 298.32 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene is sourced from PubChem (CID 134919681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).