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

C8H4F10S2 — CID 167364875

IUPAC5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine
SMILESFC1=C(C(F)(F)F)C(F)(C(F)(F)C(F)(F)F)SCCS1
InChIInChI=1S/C8H4F10S2/c9-4-3(6(11,12)13)5(10,20-2-1-19-4)7(14,15)8(16,17)18/h1-2H2
InChIKeyAQGRVXGNTXMLTH-UHFFFAOYSA-N
MW354.23 g/mol
LogP5.07
Rot. Bonds1

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

5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine (PubChem CID 167364875) has the molecular formula C8H4F10S2 and a molecular weight of 354.23 g/mol. Its IUPAC name is 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine.

Molecular Properties

Compound Name5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine
PubChem CID167364875
Molecular FormulaC8H4F10S2
Molecular Weight354.23 g/mol
Exact Mass353.96
IUPAC Name5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine
SMILESFC1=C(C(F)(F)F)C(F)(C(F)(F)C(F)(F)F)SCCS1
InChIInChI=1S/C8H4F10S2/c9-4-3(6(11,12)13)5(10,20-2-1-19-4)7(14,15)8(16,17)18/h1-2H2
InChIKeyAQGRVXGNTXMLTH-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'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine?
The IUPAC name of 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine (CID 167364875) is 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine.
What is the SMILES notation for 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine?
The canonical SMILES for 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine is FC1=C(C(F)(F)F)C(F)(C(F)(F)C(F)(F)F)SCCS1.
What is the InChIKey of 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine?
The InChIKey is AQGRVXGNTXMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F10S2/c9-4-3(6(11,12)13)5(10,20-2-1-19-4)7(14,15)8(16,17)18/h1-2H2.
What are the key properties of 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine?
5,7-difluoro-5-(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 5,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiepine is sourced from PubChem (CID 167364875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).