3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene

C10H13F7S — CID 91534912

IUPAC3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
SMILESCCSCC=C(CC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7S/c1-3-7(5-6-18-4-2)8(11,12)9(13,14)10(15,16)17/h5H,3-4,6H2,1-2H3
InChIKeyIIVKKICMSPABSK-UHFFFAOYSA-N
MW298.27 g/mol
LogP4.91
Rot. Bonds6

About 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene

3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene (PubChem CID 91534912) has the molecular formula C10H13F7S and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene.

Molecular Properties

Compound Name3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
PubChem CID91534912
Molecular FormulaC10H13F7S
Molecular Weight298.27 g/mol
Exact Mass298.06
IUPAC Name3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
SMILESCCSCC=C(CC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7S/c1-3-7(5-6-18-4-2)8(11,12)9(13,14)10(15,16)17/h5H,3-4,6H2,1-2H3
InChIKeyIIVKKICMSPABSK-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.91
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 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene?
The IUPAC name of 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene (CID 91534912) is 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene.
What is the SMILES notation for 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene?
The canonical SMILES for 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene is CCSCC=C(CC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene?
The InChIKey is IIVKKICMSPABSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7S/c1-3-7(5-6-18-4-2)8(11,12)9(13,14)10(15,16)17/h5H,3-4,6H2,1-2H3.
What are the key properties of 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene?
3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene has a molecular weight of 298.27 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene is sourced from PubChem (CID 91534912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).