(3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene

C8H9F3S — CID 142106527

IUPAC(3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene
SMILESC=C/C(C)=C(\C=C)SC(F)(F)F
InChIInChI=1S/C8H9F3S/c1-4-6(3)7(5-2)12-8(9,10)11/h4-5H,1-2H2,3H3/b7-6+
InChIKeyHQIKTVGEPJDZBW-VOTSOKGWSA-N
MW194.22 g/mol
LogP3.89
Rot. Bonds3

About (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene

(3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene (PubChem CID 142106527) has the molecular formula C8H9F3S and a molecular weight of 194.22 g/mol. Its IUPAC name is (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene
PubChem CID142106527
Molecular FormulaC8H9F3S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name(3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene
SMILESC=C/C(C)=C(\C=C)SC(F)(F)F
InChIInChI=1S/C8H9F3S/c1-4-6(3)7(5-2)12-8(9,10)11/h4-5H,1-2H2,3H3/b7-6+
InChIKeyHQIKTVGEPJDZBW-VOTSOKGWSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene (CID 142106527) is (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene is C=C/C(C)=C(\C=C)SC(F)(F)F.
What is the InChIKey of (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene?
The InChIKey is HQIKTVGEPJDZBW-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H9F3S/c1-4-6(3)7(5-2)12-8(9,10)11/h4-5H,1-2H2,3H3/b7-6+.
What are the key properties of (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene?
(3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene has a molecular weight of 194.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene is sourced from PubChem (CID 142106527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).