(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol

C8H9F3S — CID 143909866

IUPAC(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol
SMILESC=C/C(=C\C(S)=C/C)C(F)(F)F
InChIInChI=1S/C8H9F3S/c1-3-6(8(9,10)11)5-7(12)4-2/h3-5,12H,1H2,2H3/b6-5+,7-4+
InChIKeyHRKPJSFVTMSVQU-HVUXDCMCSA-N
MW194.22 g/mol
LogP3.49
Rot. Bonds2

About (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol

(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol (PubChem CID 143909866) has the molecular formula C8H9F3S and a molecular weight of 194.22 g/mol. Its IUPAC name is (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol.

Molecular Properties

Compound Name(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol
PubChem CID143909866
Molecular FormulaC8H9F3S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol
SMILESC=C/C(=C\C(S)=C/C)C(F)(F)F
InChIInChI=1S/C8H9F3S/c1-3-6(8(9,10)11)5-7(12)4-2/h3-5,12H,1H2,2H3/b6-5+,7-4+
InChIKeyHRKPJSFVTMSVQU-HVUXDCMCSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
(3E)-6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
CID 88865533
(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-triene
CID 89192254
(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene
CID 89192283
(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-diene-2-thiol
CID 89605862
6-Methyl-3-(trifluoromethyl)hepta-1,3,5-triene
CID 123140639
[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
CID 134242094
(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-triene
CID 134421638
(3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene
CID 134447442
[(2E,4Z)-2-ethenyl-1,1-difluorohexa-2,4-dienyl] thiohypofluorite
CID 135301061
(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol
CID 139354535
3-Fluoro-2-methylcyclohepta-1,3,5-triene-1-thiol
CID 141768819

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol?
The IUPAC name of (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol (CID 143909866) is (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol.
What is the SMILES notation for (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol?
The canonical SMILES for (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol is C=C/C(=C\C(S)=C/C)C(F)(F)F.
What is the InChIKey of (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol?
The InChIKey is HRKPJSFVTMSVQU-HVUXDCMCSA-N. The full InChI is InChI=1S/C8H9F3S/c1-3-6(8(9,10)11)5-7(12)4-2/h3-5,12H,1H2,2H3/b6-5+,7-4+.
What are the key properties of (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol?
(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol has a molecular weight of 194.22 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol is sourced from PubChem (CID 143909866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).