[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane

C8H11F5S — CID 143857757

IUPAC[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane
SMILESC=C(C)/C=C(\C(=C)C)S(F)(F)(F)(F)F
InChIInChI=1S/C8H11F5S/c1-6(2)5-8(7(3)4)14(9,10,11,12)13/h5H,1,3H2,2,4H3/b8-5+
InChIKeyPIPQZIZBOMDLAI-VMPITWQZSA-N
MW234.23 g/mol
LogP5.32
Rot. Bonds3

About [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane

[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane (PubChem CID 143857757) has the molecular formula C8H11F5S and a molecular weight of 234.23 g/mol. Its IUPAC name is [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane
PubChem CID143857757
Molecular FormulaC8H11F5S
Molecular Weight234.23 g/mol
Exact Mass234.05
IUPAC Name[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane
SMILESC=C(C)/C=C(\C(=C)C)S(F)(F)(F)(F)F
InChIInChI=1S/C8H11F5S/c1-6(2)5-8(7(3)4)14(9,10,11,12)13/h5H,1,3H2,2,4H3/b8-5+
InChIKeyPIPQZIZBOMDLAI-VMPITWQZSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.23
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4,5-Dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-lambda6-sulfane
CID 134877796
[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
CID 134242094
(5-Methylcyclohepta-1,4,6-trien-1-yl) thiohypofluorite
CID 141805829
[(2E,4Z)-2-ethenylhepta-2,4-dienyl] thiohypofluorite
CID 141824765
[(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite
CID 142113091
Trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-lambda4-sulfane
CID 143290961
[(1E,3Z,5Z)-3,5-dimethylocta-1,3,5-trienyl] thiohypofluorite
CID 143597734
[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]-trifluoro-lambda4-sulfane
CID 143617726
pentafluoro-[(3E,5Z)-octa-3,5-dien-4-yl]-lambda6-sulfane
CID 143815686
[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl] thiohypofluorite
CID 143818483
Pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-lambda6-sulfane
CID 143818499
pentafluoro-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-lambda6-sulfane
CID 143935419

Frequently Asked Questions

What is the IUPAC name of [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane?
The IUPAC name of [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane (CID 143857757) is [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane is C=C(C)/C=C(\C(=C)C)S(F)(F)(F)(F)F.
What is the InChIKey of [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane?
The InChIKey is PIPQZIZBOMDLAI-VMPITWQZSA-N. The full InChI is InChI=1S/C8H11F5S/c1-6(2)5-8(7(3)4)14(9,10,11,12)13/h5H,1,3H2,2,4H3/b8-5+.
What are the key properties of [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane?
[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane has a molecular weight of 234.23 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 143857757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).