1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene

C13H19F3S — CID 91076316

IUPAC1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene
SMILESC=CC(C)(C)SC(C=CCC)=CCC(F)(F)F
InChIInChI=1S/C13H19F3S/c1-5-7-8-11(9-10-13(14,15)16)17-12(3,4)6-2/h6-9H,2,5,10H2,1,3-4H3
InChIKeyDECQIXPGQYXCEK-UHFFFAOYSA-N
MW264.36 g/mol
LogP5.49
Rot. Bonds6

About 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene

1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene (PubChem CID 91076316) has the molecular formula C13H19F3S and a molecular weight of 264.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene
PubChem CID91076316
Molecular FormulaC13H19F3S
Molecular Weight264.36 g/mol
Exact Mass264.12
IUPAC Name1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene
SMILESC=CC(C)(C)SC(C=CCC)=CCC(F)(F)F
InChIInChI=1S/C13H19F3S/c1-5-7-8-11(9-10-13(14,15)16)17-12(3,4)6-2/h6-9H,2,5,10H2,1,3-4H3
InChIKeyDECQIXPGQYXCEK-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
4-Ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene
CID 123610113
2-Ethylidene-3-methylidene-5-(2,2,2-trifluoroethyl)thiophene
CID 123823833
(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
CID 134569800
(3Z)-2-methyl-5-(trifluoromethylsulfanyl)hexa-1,3,5-triene
CID 141981513
1-(2-Methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 143964347
(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene
CID 144530549
(2E)-2-[(4E)-5,6-difluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-[(E)-prop-1-enyl]thiophene
CID 145203814
ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
CID 145395031
(3Z,5Z)-5-methyl-2-(trifluoromethylsulfanyl)hepta-1,3,5-triene
CID 145502677
ethane;(3Z)-2-methyl-5-(trifluoromethylsulfanyl)hexa-1,3,5-triene
CID 145502684
ethane;(3Z)-5-methylidene-2-(trifluoromethylsulfanyl)hepta-1,3-diene
CID 145503297

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene?
The IUPAC name of 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene (CID 91076316) is 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene?
The canonical SMILES for 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene is C=CC(C)(C)SC(C=CCC)=CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene?
The InChIKey is DECQIXPGQYXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3S/c1-5-7-8-11(9-10-13(14,15)16)17-12(3,4)6-2/h6-9H,2,5,10H2,1,3-4H3.
What are the key properties of 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene?
1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene has a molecular weight of 264.36 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene is sourced from PubChem (CID 91076316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).