(3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene

C8H9F3S — CID 155715703

IUPAC(3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)SC(F)(F)F
InChIInChI=1S/C8H9F3S/c1-3-5-6-7(4-2)12-8(9,10)11/h3-6H,2H2,1H3/b5-3-,7-6+
InChIKeyLOFUWYANCHFSHL-AIJKMKQJSA-N
MW194.22 g/mol
LogP3.89
Rot. Bonds3

About (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene

(3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene (PubChem CID 155715703) has the molecular formula C8H9F3S and a molecular weight of 194.22 g/mol. Its IUPAC name is (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene
PubChem CID155715703
Molecular FormulaC8H9F3S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name(3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)SC(F)(F)F
InChIInChI=1S/C8H9F3S/c1-3-5-6-7(4-2)12-8(9,10)11/h3-6H,2H2,1H3/b5-3-,7-6+
InChIKeyLOFUWYANCHFSHL-AIJKMKQJSA-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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Related Compounds

(4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene
CID 131989191
(4E)-2-methyl-5-(trifluoromethylsulfanyl)hexa-2,4-diene
CID 132053884
(3E)-4-fluoro-2-[(2E)-penta-2,4-dien-2-yl]sulfanylpenta-1,3-diene
CID 135231187
(3E)-3-(trifluoromethylsulfanyl)hexa-1,3,5-triene
CID 142023267
(3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142207218
ethene;(2E,4E)-1,1,1-trifluoro-2-methyl-5-methylsulfanylhexa-2,4-diene
CID 142207427
(3Z)-2-fluoro-5-methylsulfanylhexa-1,3,5-triene
CID 143206163
(3E,5Z)-2-fluoro-3-methylsulfanylhepta-1,3,5-triene
CID 143284367
ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene
CID 143581546
(3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene
CID 145127512
(3E)-2-fluoro-3-methylsulfanylhexa-1,3,5-triene
CID 171501781
(3E)-2-fluoro-4-methylsulfanylhexa-1,3,5-triene
CID 171502135

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene (CID 155715703) is (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene is C=C/C(=C\C=C/C)SC(F)(F)F.
What is the InChIKey of (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene?
The InChIKey is LOFUWYANCHFSHL-AIJKMKQJSA-N. The full InChI is InChI=1S/C8H9F3S/c1-3-5-6-7(4-2)12-8(9,10)11/h3-6H,2H2,1H3/b5-3-,7-6+.
What are the key properties of (3E,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene?
(3E,5Z)-3-(trifluoromethylsulfanyl)hepta-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,5Z)-3-(trifluoromethylsulfanyl)hepta-1,3,5-triene is sourced from PubChem (CID 155715703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).