(1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene

C12H19F3O2S — CID 159499096

IUPAC(1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene
SMILESCC(C)=CCC/C(C)=C/S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H19F3O2S/c1-10(2)5-4-6-11(3)9-18(16,17)8-7-12(13,14)15/h5,9H,4,6-8H2,1-3H3/b11-9+
InChIKeyLZDUBTMARJEWED-PKNBQFBNSA-N
MW284.34 g/mol
LogP4.00
Rot. Bonds6

About (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene

(1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene (PubChem CID 159499096) has the molecular formula C12H19F3O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene.

Molecular Properties

Compound Name(1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene
PubChem CID159499096
Molecular FormulaC12H19F3O2S
Molecular Weight284.34 g/mol
Exact Mass284.11
IUPAC Name(1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene
SMILESCC(C)=CCC/C(C)=C/S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H19F3O2S/c1-10(2)5-4-6-11(3)9-18(16,17)8-7-12(13,14)15/h5,9H,4,6-8H2,1-3H3/b11-9+
InChIKeyLZDUBTMARJEWED-PKNBQFBNSA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
[2-Cyclopentylideneethyl-methyl-(trimethylgermylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134871983
[2-Cyclopentylideneethyl-methyl-(trimethylstannylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134872218
2-Cyclopentylideneethyl-methyl-(trimethylgermylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441900
2-Cyclopentylideneethyl-methyl-(trimethylstannylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441906
(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
(E,E)-(3,7,11-Trimethyl-2,6,10-dodecatrienyl) (trifluoromethyl)sulfone
CID 10914716
[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
CID 18786792
3,7-Dimethyloct-6-enyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 18786838
PMPMEase-IN L-23
CID 44256446

Frequently Asked Questions

What is the IUPAC name of (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene?
The IUPAC name of (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene (CID 159499096) is (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene.
What is the SMILES notation for (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene?
The canonical SMILES for (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene is CC(C)=CCC/C(C)=C/S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene?
The InChIKey is LZDUBTMARJEWED-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H19F3O2S/c1-10(2)5-4-6-11(3)9-18(16,17)8-7-12(13,14)15/h5,9H,4,6-8H2,1-3H3/b11-9+.
What are the key properties of (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene?
(1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene has a molecular weight of 284.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene is sourced from PubChem (CID 159499096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).