5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine

C8H4F10S2 — CID 13464249

IUPAC5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine
SMILESFC(F)(F)C1=C(C(F)(F)C(F)(F)F)SCCSC1(F)F
InChIInChI=1S/C8H4F10S2/c9-5(10,8(16,17)18)4-3(6(11,12)13)7(14,15)20-2-1-19-4/h1-2H2
InChIKeyRFMGVXWGMAKXBB-UHFFFAOYSA-N
MW354.23 g/mol
LogP5.07
Rot. Bonds1

About 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine

5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine (PubChem CID 13464249) has the molecular formula C8H4F10S2 and a molecular weight of 354.23 g/mol. Its IUPAC name is 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine.

Molecular Properties

Compound Name5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine
PubChem CID13464249
Molecular FormulaC8H4F10S2
Molecular Weight354.23 g/mol
Exact Mass353.96
IUPAC Name5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine
SMILESFC(F)(F)C1=C(C(F)(F)C(F)(F)F)SCCSC1(F)F
InChIInChI=1S/C8H4F10S2/c9-5(10,8(16,17)18)4-3(6(11,12)13)7(14,15)20-2-1-19-4/h1-2H2
InChIKeyRFMGVXWGMAKXBB-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.23
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine with MolForge

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Related Compounds

2-Trifluoromethyl-3-ethylthioperfluoro-2-pentene
CID 12828103
2,4-Diethylthioperfluoro-(4-methyl-2-pentene)
CID 129812399
(E)-3-ethylsulfanyl-1,1,1,2,5,5,5-heptafluoro-4-(trifluoromethyl)pent-2-ene
CID 12828099
3-Ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene
CID 23262448
5,7-Difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine
CID 167364875
(Z)-2-ethylsulfanyl-1,1,1,4,4,5,5,5-octafluoro-3-(trifluoromethyl)pent-2-ene
CID 11131660

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine?
The IUPAC name of 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine (CID 13464249) is 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine.
What is the SMILES notation for 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine?
The canonical SMILES for 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine is FC(F)(F)C1=C(C(F)(F)C(F)(F)F)SCCSC1(F)F.
What is the InChIKey of 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine?
The InChIKey is RFMGVXWGMAKXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F10S2/c9-5(10,8(16,17)18)4-3(6(11,12)13)7(14,15)20-2-1-19-4/h1-2H2.
What are the key properties of 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine?
5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine has a molecular weight of 354.23 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-7-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine is sourced from PubChem (CID 13464249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).