(2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene

C9H11F3S — CID 166981328

IUPAC(2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene
SMILESC=CS/C(C)=C(\C=C\C)C(F)(F)F
InChIInChI=1S/C9H11F3S/c1-4-6-8(9(10,11)12)7(3)13-5-2/h4-6H,2H2,1,3H3/b6-4+,8-7+
InChIKeyJAMVFLQHDLGRTE-GFGVWQOPSA-N
MW208.25 g/mol
LogP4.28
Rot. Bonds3

About (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene

(2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene (PubChem CID 166981328) has the molecular formula C9H11F3S and a molecular weight of 208.25 g/mol. Its IUPAC name is (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene
PubChem CID166981328
Molecular FormulaC9H11F3S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Name(2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene
SMILESC=CS/C(C)=C(\C=C\C)C(F)(F)F
InChIInChI=1S/C9H11F3S/c1-4-6-8(9(10,11)12)7(3)13-5-2/h4-6H,2H2,1,3H3/b6-4+,8-7+
InChIKeyJAMVFLQHDLGRTE-GFGVWQOPSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 54.28
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 (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene?
The IUPAC name of (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene (CID 166981328) is (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene.
What is the SMILES notation for (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene?
The canonical SMILES for (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene is C=CS/C(C)=C(\C=C\C)C(F)(F)F.
What is the InChIKey of (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene?
The InChIKey is JAMVFLQHDLGRTE-GFGVWQOPSA-N. The full InChI is InChI=1S/C9H11F3S/c1-4-6-8(9(10,11)12)7(3)13-5-2/h4-6H,2H2,1,3H3/b6-4+,8-7+.
What are the key properties of (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene?
(2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene has a molecular weight of 208.25 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene is sourced from PubChem (CID 166981328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).