1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane

C16H27FS — CID 129140553

IUPAC1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane
SMILESC=CC(/C=C(/F)C=CC)=C(/C)S1(C)(C)(CC)CC1
InChIInChI=1S/C16H27FS/c1-7-10-16(17)13-15(8-2)14(4)18(5,6,9-3)11-12-18/h7-8,10,13H,2,9,11-12H2,1,3-6H3/b10-7?,15-14+,16-13+
InChIKeyWTDVMOYFQHSMSP-ASXYSZIZSA-N
MW270.46 g/mol
LogP5.05
Rot. Bonds5

About 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane

1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane (PubChem CID 129140553) has the molecular formula C16H27FS and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane.

Molecular Properties

Compound Name1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane
PubChem CID129140553
Molecular FormulaC16H27FS
Molecular Weight270.46 g/mol
Exact Mass270.18
IUPAC Name1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane
SMILESC=CC(/C=C(/F)C=CC)=C(/C)S1(C)(C)(CC)CC1
InChIInChI=1S/C16H27FS/c1-7-10-16(17)13-15(8-2)14(4)18(5,6,9-3)11-12-18/h7-8,10,13H,2,9,11-12H2,1,3-6H3/b10-7?,15-14+,16-13+
InChIKeyWTDVMOYFQHSMSP-ASXYSZIZSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane?
The IUPAC name of 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane (CID 129140553) is 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane.
What is the SMILES notation for 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane?
The canonical SMILES for 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane is C=CC(/C=C(/F)C=CC)=C(/C)S1(C)(C)(CC)CC1.
What is the InChIKey of 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane?
The InChIKey is WTDVMOYFQHSMSP-ASXYSZIZSA-N. The full InChI is InChI=1S/C16H27FS/c1-7-10-16(17)13-15(8-2)14(4)18(5,6,9-3)11-12-18/h7-8,10,13H,2,9,11-12H2,1,3-6H3/b10-7?,15-14+,16-13+.
What are the key properties of 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane?
1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane has a molecular weight of 270.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane is sourced from PubChem (CID 129140553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).