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

C8H9F7S — CID 91599369

IUPAC1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
SMILESCCSCC=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7S/c1-2-16-5-3-4-6(9,10)7(11,12)8(13,14)15/h3-4H,2,5H2,1H3
InChIKeySNFCVCSQEAUFDN-UHFFFAOYSA-N
MW270.21 g/mol
LogP4.13
Rot. Bonds5

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

1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene (PubChem CID 91599369) has the molecular formula C8H9F7S and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene.

Molecular Properties

Compound Name1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
PubChem CID91599369
Molecular FormulaC8H9F7S
Molecular Weight270.21 g/mol
Exact Mass270.03
IUPAC Name1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
SMILESCCSCC=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7S/c1-2-16-5-3-4-6(9,10)7(11,12)8(13,14)15/h3-4H,2,5H2,1H3
InChIKeySNFCVCSQEAUFDN-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 54.13
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-heptafluorohex-2-ene?
The IUPAC name of 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene (CID 91599369) is 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene.
What is the SMILES notation for 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene?
The canonical SMILES for 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene is CCSCC=CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene?
The InChIKey is SNFCVCSQEAUFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7S/c1-2-16-5-3-4-6(9,10)7(11,12)8(13,14)15/h3-4H,2,5H2,1H3.
What are the key properties of 1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene?
1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene has a molecular weight of 270.21 g/mol, XLogP of 4.13, 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-heptafluorohex-2-ene is sourced from PubChem (CID 91599369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).