(E)-1-(trifluoromethoxysulfanyl)oct-1-ene

C9H15F3OS — CID 141407643

IUPAC(E)-1-(trifluoromethoxysulfanyl)oct-1-ene
SMILESCCCCCC/C=C/SOC(F)(F)F
InChIInChI=1S/C9H15F3OS/c1-2-3-4-5-6-7-8-14-13-9(10,11)12/h7-8H,2-6H2,1H3/b8-7+
InChIKeyBKXCSQHELYKTDO-BQYQJAHWSA-N
MW228.28 g/mol
LogP4.66
Rot. Bonds7

About (E)-1-(trifluoromethoxysulfanyl)oct-1-ene

(E)-1-(trifluoromethoxysulfanyl)oct-1-ene (PubChem CID 141407643) has the molecular formula C9H15F3OS and a molecular weight of 228.28 g/mol. Its IUPAC name is (E)-1-(trifluoromethoxysulfanyl)oct-1-ene.

Molecular Properties

Compound Name(E)-1-(trifluoromethoxysulfanyl)oct-1-ene
PubChem CID141407643
Molecular FormulaC9H15F3OS
Molecular Weight228.28 g/mol
Exact Mass228.08
IUPAC Name(E)-1-(trifluoromethoxysulfanyl)oct-1-ene
SMILESCCCCCC/C=C/SOC(F)(F)F
InChIInChI=1S/C9H15F3OS/c1-2-3-4-5-6-7-8-14-13-9(10,11)12/h7-8H,2-6H2,1H3/b8-7+
InChIKeyBKXCSQHELYKTDO-BQYQJAHWSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(trifluoromethylsulfanyl)oct-1-ene
CID 166441190
(E)-1-(trifluoromethylsulfanyl)hept-1-ene
CID 132561267

Frequently Asked Questions

What is the IUPAC name of (E)-1-(trifluoromethoxysulfanyl)oct-1-ene?
The IUPAC name of (E)-1-(trifluoromethoxysulfanyl)oct-1-ene (CID 141407643) is (E)-1-(trifluoromethoxysulfanyl)oct-1-ene.
What is the SMILES notation for (E)-1-(trifluoromethoxysulfanyl)oct-1-ene?
The canonical SMILES for (E)-1-(trifluoromethoxysulfanyl)oct-1-ene is CCCCCC/C=C/SOC(F)(F)F.
What is the InChIKey of (E)-1-(trifluoromethoxysulfanyl)oct-1-ene?
The InChIKey is BKXCSQHELYKTDO-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15F3OS/c1-2-3-4-5-6-7-8-14-13-9(10,11)12/h7-8H,2-6H2,1H3/b8-7+.
What are the key properties of (E)-1-(trifluoromethoxysulfanyl)oct-1-ene?
(E)-1-(trifluoromethoxysulfanyl)oct-1-ene has a molecular weight of 228.28 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(trifluoromethoxysulfanyl)oct-1-ene is sourced from PubChem (CID 141407643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).