4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene

C9H11F7S — CID 91802529

IUPAC4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
SMILESCCCSCC=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7S/c1-2-5-17-6-3-4-7(10,11)8(12,13)9(14,15)16/h3-4H,2,5-6H2,1H3
InChIKeyBDXHZUDXTGQBAD-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.52
Rot. Bonds6

About 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene

4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene (PubChem CID 91802529) has the molecular formula C9H11F7S and a molecular weight of 284.24 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
PubChem CID91802529
Molecular FormulaC9H11F7S
Molecular Weight284.24 g/mol
Exact Mass284.05
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
SMILESCCCSCC=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7S/c1-2-5-17-6-3-4-7(10,11)8(12,13)9(14,15)16/h3-4H,2,5-6H2,1H3
InChIKeyBDXHZUDXTGQBAD-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene (CID 91802529) is 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene is CCCSCC=CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The InChIKey is BDXHZUDXTGQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7S/c1-2-5-17-6-3-4-7(10,11)8(12,13)9(14,15)16/h3-4H,2,5-6H2,1H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene has a molecular weight of 284.24 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene is sourced from PubChem (CID 91802529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).