6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene

C14H17F3S — CID 123359278

IUPAC6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
SMILESC=CC(=CC(=C)C(=C)SC=C(C)CC)C(F)(F)F
InChIInChI=1S/C14H17F3S/c1-6-10(3)9-18-12(5)11(4)8-13(7-2)14(15,16)17/h7-9H,2,4-6H2,1,3H3
InChIKeyLTUZANSVSYMOBR-UHFFFAOYSA-N
MW274.35 g/mol
LogP5.78
Rot. Bonds6

About 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene

6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene (PubChem CID 123359278) has the molecular formula C14H17F3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene.

Molecular Properties

Compound Name6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
PubChem CID123359278
Molecular FormulaC14H17F3S
Molecular Weight274.35 g/mol
Exact Mass274.10
IUPAC Name6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
SMILESC=CC(=CC(=C)C(=C)SC=C(C)CC)C(F)(F)F
InChIInChI=1S/C14H17F3S/c1-6-10(3)9-18-12(5)11(4)8-13(7-2)14(15,16)17/h7-9H,2,4-6H2,1,3H3
InChIKeyLTUZANSVSYMOBR-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.35
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene
CID 125476027
5-[2-(Trifluoromethylsulfanyl)ethylidene]cyclopenta-1,3-diene
CID 166441103
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
4,4,5,5,5-Pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
CID 90974987
1,1,1-Trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene
CID 91076316
1-Propylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91339078
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
4-Fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123406958
4-Ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene
CID 123610113

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene?
The IUPAC name of 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene (CID 123359278) is 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene.
What is the SMILES notation for 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene?
The canonical SMILES for 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene is C=CC(=CC(=C)C(=C)SC=C(C)CC)C(F)(F)F.
What is the InChIKey of 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene?
The InChIKey is LTUZANSVSYMOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3S/c1-6-10(3)9-18-12(5)11(4)8-13(7-2)14(15,16)17/h7-9H,2,4-6H2,1,3H3.
What are the key properties of 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene?
6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene has a molecular weight of 274.35 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene is sourced from PubChem (CID 123359278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).