(E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene

C7H9F5OS — CID 100949764

IUPAC(E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene
SMILESCCO/C(=C/SC)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5OS/c1-3-13-5(4-14-2)6(8,9)7(10,11)12/h4H,3H2,1-2H3/b5-4+
InChIKeyYYBGDIVPYLYIPL-SNAWJCMRSA-N
MW236.20 g/mol
LogP3.42
Rot. Bonds4

About (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene

(E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene (PubChem CID 100949764) has the molecular formula C7H9F5OS and a molecular weight of 236.20 g/mol. Its IUPAC name is (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene.

Molecular Properties

Compound Name(E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene
PubChem CID100949764
Molecular FormulaC7H9F5OS
Molecular Weight236.20 g/mol
Exact Mass236.03
IUPAC Name(E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene
SMILESCCO/C(=C/SC)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5OS/c1-3-13-5(4-14-2)6(8,9)7(10,11)12/h4H,3H2,1-2H3/b5-4+
InChIKeyYYBGDIVPYLYIPL-SNAWJCMRSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene?
The IUPAC name of (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene (CID 100949764) is (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene.
What is the SMILES notation for (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene?
The canonical SMILES for (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene is CCO/C(=C/SC)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene?
The InChIKey is YYBGDIVPYLYIPL-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H9F5OS/c1-3-13-5(4-14-2)6(8,9)7(10,11)12/h4H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene?
(E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene has a molecular weight of 236.20 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene is sourced from PubChem (CID 100949764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).