1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene

C9H11F7S — CID 91003034

IUPAC1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
SMILESCCSCC=C(C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7S/c1-3-17-5-4-6(2)7(10,11)8(12,13)9(14,15)16/h4H,3,5H2,1-2H3
InChIKeyKTJUYSUIAFNJQE-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.52
Rot. Bonds5

About 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene

1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene (PubChem CID 91003034) has the molecular formula C9H11F7S and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene.

Molecular Properties

Compound Name1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
PubChem CID91003034
Molecular FormulaC9H11F7S
Molecular Weight284.24 g/mol
Exact Mass284.05
IUPAC Name1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
SMILESCCSCC=C(C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7S/c1-3-17-5-4-6(2)7(10,11)8(12,13)9(14,15)16/h4H,3,5H2,1-2H3
InChIKeyKTJUYSUIAFNJQE-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene?
The IUPAC name of 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene (CID 91003034) is 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene.
What is the SMILES notation for 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene?
The canonical SMILES for 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene is CCSCC=C(C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene?
The InChIKey is KTJUYSUIAFNJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7S/c1-3-17-5-4-6(2)7(10,11)8(12,13)9(14,15)16/h4H,3,5H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene?
1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene has a molecular weight of 284.24 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene is sourced from PubChem (CID 91003034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).