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

C7H7F7S — CID 91562919

IUPAC4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
SMILESCSCC=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7S/c1-15-4-2-3-5(8,9)6(10,11)7(12,13)14/h2-3H,4H2,1H3
InChIKeyNKKIEDNBATXBJO-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.74
Rot. Bonds4

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

4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene (PubChem CID 91562919) has the molecular formula C7H7F7S and a molecular weight of 256.19 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
PubChem CID91562919
Molecular FormulaC7H7F7S
Molecular Weight256.19 g/mol
Exact Mass256.02
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
SMILESCSCC=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7S/c1-15-4-2-3-5(8,9)6(10,11)7(12,13)14/h2-3H,4H2,1H3
InChIKeyNKKIEDNBATXBJO-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-methylsulfanylhex-2-ene?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene (CID 91562919) is 4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene is CSCC=CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene?
The InChIKey is NKKIEDNBATXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F7S/c1-15-4-2-3-5(8,9)6(10,11)7(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene?
4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene has a molecular weight of 256.19 g/mol, XLogP of 3.74, 4 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-methylsulfanylhex-2-ene is sourced from PubChem (CID 91562919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).