(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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Related Compounds

5-[2-(Trifluoromethylsulfanyl)ethylidene]cyclopenta-1,3-diene
CID 166441103
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
4-Butyl-1-(trifluoromethyl)thiopyran
CID 57052384
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
(E)-4,4,5,5,5-pentafluoro-3-methyl-1-methylsulfanylpent-2-ene
CID 87187516
(Z)-1-methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 87187664
(E)-3-ethyl-4,4,5,5,5-pentafluoro-1-methylsulfanylpent-2-ene
CID 87187685
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
10-Fluoro-4,7-dimethyl-5lambda6-thiaspiro[4.5]deca-1(5),3,5(10),6,8-pentaene
CID 90896513
4,4,5,5,5-Pentafluoro-3-methyl-1-methylsulfanylpent-2-ene
CID 90919734

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).