3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine

C8H2F10S2 — CID 10861103

IUPAC3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine
SMILESFC(F)(F)C(F)(F)C1=CC=C(C(F)(F)C(F)(F)F)SS1
InChIInChI=1S/C8H2F10S2/c9-5(10,7(13,14)15)3-1-2-4(20-19-3)6(11,12)8(16,17)18/h1-2H
InChIKeyXDNCITINVHECJQ-UHFFFAOYSA-N
MW352.22 g/mol
LogP5.54
Rot. Bonds2

About 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine

3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine (PubChem CID 10861103) has the molecular formula C8H2F10S2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine.

Molecular Properties

Compound Name3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine
PubChem CID10861103
Molecular FormulaC8H2F10S2
Molecular Weight352.22 g/mol
Exact Mass351.94
IUPAC Name3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine
SMILESFC(F)(F)C(F)(F)C1=CC=C(C(F)(F)C(F)(F)F)SS1
InChIInChI=1S/C8H2F10S2/c9-5(10,7(13,14)15)3-1-2-4(20-19-3)6(11,12)8(16,17)18/h1-2H
InChIKeyXDNCITINVHECJQ-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.22
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine?
The IUPAC name of 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine (CID 10861103) is 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine.
What is the SMILES notation for 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine?
The canonical SMILES for 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine is FC(F)(F)C(F)(F)C1=CC=C(C(F)(F)C(F)(F)F)SS1.
What is the InChIKey of 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine?
The InChIKey is XDNCITINVHECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F10S2/c9-5(10,7(13,14)15)3-1-2-4(20-19-3)6(11,12)8(16,17)18/h1-2H.
What are the key properties of 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine?
3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine has a molecular weight of 352.22 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1,1,2,2,2-pentafluoroethyl)dithiine is sourced from PubChem (CID 10861103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).