(3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione

C10HF15S — CID 12613214

IUPAC(3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione
SMILESFC(F)(F)/C=C(C(=C(\C(=S)C(F)(F)F)C(F)(F)F)/C(F)(F)F)\C(F)(F)F
InChIInChI=1S/C10HF15S/c11-6(12,13)1-2(7(14,15)16)3(8(17,18)19)4(9(20,21)22)5(26)10(23,24)25/h1H/b2-1-,4-3-
InChIKeyXOQDQZRLGRUWJJ-LOKDLIDFSA-N
MW438.16 g/mol
LogP6.39
Rot. Bonds2

About (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione

(3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione (PubChem CID 12613214) has the molecular formula C10HF15S and a molecular weight of 438.16 g/mol. Its IUPAC name is (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione.

Molecular Properties

Compound Name(3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione
PubChem CID12613214
Molecular FormulaC10HF15S
Molecular Weight438.16 g/mol
Exact Mass437.96
IUPAC Name(3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione
SMILESFC(F)(F)/C=C(C(=C(\C(=S)C(F)(F)F)C(F)(F)F)/C(F)(F)F)\C(F)(F)F
InChIInChI=1S/C10HF15S/c11-6(12,13)1-2(7(14,15)16)3(8(17,18)19)4(9(20,21)22)5(26)10(23,24)25/h1H/b2-1-,4-3-
InChIKeyXOQDQZRLGRUWJJ-LOKDLIDFSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.16
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione?
The IUPAC name of (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione (CID 12613214) is (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione.
What is the SMILES notation for (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione?
The canonical SMILES for (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione is FC(F)(F)/C=C(C(=C(\C(=S)C(F)(F)F)C(F)(F)F)/C(F)(F)F)\C(F)(F)F.
What is the InChIKey of (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione?
The InChIKey is XOQDQZRLGRUWJJ-LOKDLIDFSA-N. The full InChI is InChI=1S/C10HF15S/c11-6(12,13)1-2(7(14,15)16)3(8(17,18)19)4(9(20,21)22)5(26)10(23,24)25/h1H/b2-1-,4-3-.
What are the key properties of (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione?
(3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione has a molecular weight of 438.16 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)hepta-3,5-diene-2-thione is sourced from PubChem (CID 12613214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).