(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene

C11H17F3S — CID 125476027

IUPAC(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CSC(F)(F)F
InChIInChI=1S/C11H17F3S/c1-9(2)5-4-6-10(3)7-8-15-11(12,13)14/h5,7H,4,6,8H2,1-3H3/b10-7+
InChIKeyDKOJVAGQWWDKJV-JXMROGBWSA-N
MW238.32 g/mol
LogP4.93
Rot. Bonds5

About (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene

(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene (PubChem CID 125476027) has the molecular formula C11H17F3S and a molecular weight of 238.32 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene
PubChem CID125476027
Molecular FormulaC11H17F3S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CSC(F)(F)F
InChIInChI=1S/C11H17F3S/c1-9(2)5-4-6-10(3)7-8-15-11(12,13)14/h5,7H,4,6,8H2,1-3H3/b10-7+
InChIKeyDKOJVAGQWWDKJV-JXMROGBWSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2E)-
CID 6442043
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2Z)-
CID 6442039
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
(3Z)-3-ethylidene-4,4-difluorothiane
CID 68033467
(E)-4,4,5,5,5-pentafluoro-3-methyl-1-methylsulfanylpent-2-ene
CID 87187516
(Z)-1-methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 87187664
(E)-3-ethyl-4,4,5,5,5-pentafluoro-1-methylsulfanylpent-2-ene
CID 87187685
(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 87187712
(E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
CID 87187781
4,4,5,5,5-Pentafluoro-3-methyl-1-methylsulfanylpent-2-ene
CID 90919734
3-Ethyl-4,4,5,5,5-pentafluoro-1-propylsulfanylpent-2-ene
CID 90955522

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene?
The IUPAC name of (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene (CID 125476027) is (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene.
What is the SMILES notation for (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene?
The canonical SMILES for (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene is CC(C)=CCC/C(C)=C/CSC(F)(F)F.
What is the InChIKey of (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene?
The InChIKey is DKOJVAGQWWDKJV-JXMROGBWSA-N. The full InChI is InChI=1S/C11H17F3S/c1-9(2)5-4-6-10(3)7-8-15-11(12,13)14/h5,7H,4,6,8H2,1-3H3/b10-7+.
What are the key properties of (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene?
(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene has a molecular weight of 238.32 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene is sourced from PubChem (CID 125476027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).