(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene

C13H19F3S — CID 146633819

IUPAC(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene
SMILESC=C/C(=C\C(SCC)=C(/C)C(C)C)C(F)(F)F
InChIInChI=1S/C13H19F3S/c1-6-11(13(14,15)16)8-12(17-7-2)10(5)9(3)4/h6,8-9H,1,7H2,2-5H3/b11-8+,12-10-
InChIKeyPTBGFLUKARVVAJ-GWPDKMJPSA-N
MW264.36 g/mol
LogP5.34
Rot. Bonds5

About (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene

(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene (PubChem CID 146633819) has the molecular formula C13H19F3S and a molecular weight of 264.36 g/mol. Its IUPAC name is (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene
PubChem CID146633819
Molecular FormulaC13H19F3S
Molecular Weight264.36 g/mol
Exact Mass264.12
IUPAC Name(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene
SMILESC=C/C(=C\C(SCC)=C(/C)C(C)C)C(F)(F)F
InChIInChI=1S/C13H19F3S/c1-6-11(13(14,15)16)8-12(17-7-2)10(5)9(3)4/h6,8-9H,1,7H2,2-5H3/b11-8+,12-10-
InChIKeyPTBGFLUKARVVAJ-GWPDKMJPSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene?
The IUPAC name of (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene (CID 146633819) is (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene?
The canonical SMILES for (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene is C=C/C(=C\C(SCC)=C(/C)C(C)C)C(F)(F)F.
What is the InChIKey of (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene?
The InChIKey is PTBGFLUKARVVAJ-GWPDKMJPSA-N. The full InChI is InChI=1S/C13H19F3S/c1-6-11(13(14,15)16)8-12(17-7-2)10(5)9(3)4/h6,8-9H,1,7H2,2-5H3/b11-8+,12-10-.
What are the key properties of (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene?
(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene has a molecular weight of 264.36 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene is sourced from PubChem (CID 146633819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).