ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene

C11H15F3S — CID 143581546

IUPACethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene
SMILESC=C/C=C\C(=C/C=C)SC(F)(F)F.CC
InChIInChI=1S/C9H9F3S.C2H6/c1-3-5-7-8(6-4-2)13-9(10,11)12;1-2/h3-7H,1-2H2;1-2H3/b7-5-,8-6+;
InChIKeyDQDBKAXSHWMASV-KHCQPJBVSA-N
MW236.30 g/mol
LogP5.08
Rot. Bonds4

About ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene

ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene (PubChem CID 143581546) has the molecular formula C11H15F3S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene
PubChem CID143581546
Molecular FormulaC11H15F3S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Nameethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene
SMILESC=C/C=C\C(=C/C=C)SC(F)(F)F.CC
InChIInChI=1S/C9H9F3S.C2H6/c1-3-5-7-8(6-4-2)13-9(10,11)12;1-2/h3-7H,1-2H2;1-2H3/b7-5-,8-6+;
InChIKeyDQDBKAXSHWMASV-KHCQPJBVSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.30
LogP ≤ 55.08
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 ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene?
The IUPAC name of ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene (CID 143581546) is ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene.
What is the SMILES notation for ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene?
The canonical SMILES for ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene is C=C/C=C\C(=C/C=C)SC(F)(F)F.CC.
What is the InChIKey of ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene?
The InChIKey is DQDBKAXSHWMASV-KHCQPJBVSA-N. The full InChI is InChI=1S/C9H9F3S.C2H6/c1-3-5-7-8(6-4-2)13-9(10,11)12;1-2/h3-7H,1-2H2;1-2H3/b7-5-,8-6+;.
What are the key properties of ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene?
ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene has a molecular weight of 236.30 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene is sourced from PubChem (CID 143581546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).