(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene

C10H12F4S — CID 134448224

IUPAC(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene
SMILESC=C(SCC)/C(F)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C10H12F4S/c1-4-15-8(3)9(11)6-5-7(2)10(12,13)14/h5-6H,3-4H2,1-2H3/b7-5+,9-6+
InChIKeyYQIFNZASSPTSIH-PDTNFJSOSA-N
MW240.26 g/mol
LogP4.62
Rot. Bonds4

About (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene

(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene (PubChem CID 134448224) has the molecular formula C10H12F4S and a molecular weight of 240.26 g/mol. Its IUPAC name is (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene
PubChem CID134448224
Molecular FormulaC10H12F4S
Molecular Weight240.26 g/mol
Exact Mass240.06
IUPAC Name(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene
SMILESC=C(SCC)/C(F)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C10H12F4S/c1-4-15-8(3)9(11)6-5-7(2)10(12,13)14/h5-6H,3-4H2,1-2H3/b7-5+,9-6+
InChIKeyYQIFNZASSPTSIH-PDTNFJSOSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 54.62
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,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene (CID 134448224) is (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene is C=C(SCC)/C(F)=C\C=C(/C)C(F)(F)F.
What is the InChIKey of (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene?
The InChIKey is YQIFNZASSPTSIH-PDTNFJSOSA-N. The full InChI is InChI=1S/C10H12F4S/c1-4-15-8(3)9(11)6-5-7(2)10(12,13)14/h5-6H,3-4H2,1-2H3/b7-5+,9-6+.
What are the key properties of (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene?
(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene has a molecular weight of 240.26 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 134448224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).