[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene

C17H19F3OS — CID 10782507

IUPAC[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene
SMILESCCO/C(=C(\C#CC(C)(C)C)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3OS/c1-5-21-15(17(18,19)20)14(11-12-16(2,3)4)22-13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+
InChIKeyHKYRXHDFHOZGLG-CCEZHUSRSA-N
MW328.40 g/mol
LogP5.64
Rot. Bonds4

About [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene

[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene (PubChem CID 10782507) has the molecular formula C17H19F3OS and a molecular weight of 328.40 g/mol. Its IUPAC name is [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene
PubChem CID10782507
Molecular FormulaC17H19F3OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene
SMILESCCO/C(=C(\C#CC(C)(C)C)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3OS/c1-5-21-15(17(18,19)20)14(11-12-16(2,3)4)22-13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+
InChIKeyHKYRXHDFHOZGLG-CCEZHUSRSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
[(E)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfanylbenzene
CID 10520331
[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10616154
[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
CID 10641442
(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol
CID 10709466
[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane
CID 10783669
[(E)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 100949086
[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene
CID 10589891
(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
CID 10808324
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene
CID 100949763
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene
CID 10618503
[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene
CID 10661002

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene?
The IUPAC name of [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene (CID 10782507) is [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene?
The canonical SMILES for [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene is CCO/C(=C(\C#CC(C)(C)C)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene?
The InChIKey is HKYRXHDFHOZGLG-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H19F3OS/c1-5-21-15(17(18,19)20)14(11-12-16(2,3)4)22-13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+.
What are the key properties of [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene?
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene has a molecular weight of 328.40 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene is sourced from PubChem (CID 10782507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).