ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane

C16H23F7OS — CID 123465752

IUPACethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane
SMILESC=C(/C=C(\C(CC)C(C)C)S(C)(=O)=CC)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H23F7OS/c1-7-12(10(3)4)13(25(6,24)8-2)9-11(5)14(17,15(18,19)20)16(21,22)23/h8-10,12H,5,7H2,1-4,6H3/b13-9+
InChIKeyGCOOSHKNZTYTGL-UKTHLTGXSA-N
MW396.41 g/mol
LogP5.68
Rot. Bonds6

About ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane

ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane (PubChem CID 123465752) has the molecular formula C16H23F7OS and a molecular weight of 396.41 g/mol. Its IUPAC name is ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Nameethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane
PubChem CID123465752
Molecular FormulaC16H23F7OS
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC Nameethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane
SMILESC=C(/C=C(\C(CC)C(C)C)S(C)(=O)=CC)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H23F7OS/c1-7-12(10(3)4)13(25(6,24)8-2)9-11(5)14(17,15(18,19)20)16(21,22)23/h8-10,12H,5,7H2,1-4,6H3/b13-9+
InChIKeyGCOOSHKNZTYTGL-UKTHLTGXSA-N
XLogP5.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', '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 ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane?
The IUPAC name of ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane (CID 123465752) is ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane is C=C(/C=C(\C(CC)C(C)C)S(C)(=O)=CC)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane?
The InChIKey is GCOOSHKNZTYTGL-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H23F7OS/c1-7-12(10(3)4)13(25(6,24)8-2)9-11(5)14(17,15(18,19)20)16(21,22)23/h8-10,12H,5,7H2,1-4,6H3/b13-9+.
What are the key properties of ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane?
ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane has a molecular weight of 396.41 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 123465752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).