(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol

C8H9F3S — CID 145032143

IUPAC(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C(\C=C/C)C(F)(F)F
InChIInChI=1S/C8H9F3S/c1-3-5-6(7(12)4-2)8(9,10)11/h3-5,12H,2H2,1H3/b5-3-,7-6-
InChIKeyOLFMRIFWWPWIQG-VKLRWAGZSA-N
MW194.22 g/mol
LogP3.49
Rot. Bonds2

About (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol

(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol (PubChem CID 145032143) has the molecular formula C8H9F3S and a molecular weight of 194.22 g/mol. Its IUPAC name is (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol
PubChem CID145032143
Molecular FormulaC8H9F3S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C(\C=C/C)C(F)(F)F
InChIInChI=1S/C8H9F3S/c1-3-5-6(7(12)4-2)8(9,10)11/h3-5,12H,2H2,1H3/b5-3-,7-6-
InChIKeyOLFMRIFWWPWIQG-VKLRWAGZSA-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

(2Z,4E)-4-(trifluoromethyl)hepta-2,4-diene
CID 59014440
4-(Trifluoromethyl)hepta-2,4-diene
CID 72490263
(3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene
CID 87430172
(3Z,5Z)-4-methyl-2-(trifluoromethyl)hepta-1,3,5-triene
CID 87430179
(3Z,5E)-5-(difluoromethyl)-2,6-dimethylocta-1,3,5-triene
CID 88571347
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
(2Z,4E,6Z)-4-methyl-5-(trifluoromethyl)octa-2,4,6-triene
CID 88892285
(3Z,5Z)-2,4-dimethyl-7-(trifluoromethyl)octa-1,3,5,7-tetraene
CID 88915970
(3Z)-5,6-dimethyl-2-(trifluoromethyl)hepta-1,3,5-triene
CID 88936452
(3E,5Z)-3-(trifluoromethyl)octa-3,5-diene
CID 89006934
(3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene
CID 89038638
(2Z,4E,6Z)-3,5-bis(trifluoromethyl)octa-2,4,6-triene
CID 89097754

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol?
The IUPAC name of (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol (CID 145032143) is (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol.
What is the SMILES notation for (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol?
The canonical SMILES for (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol is C=C/C(S)=C(\C=C/C)C(F)(F)F.
What is the InChIKey of (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol?
The InChIKey is OLFMRIFWWPWIQG-VKLRWAGZSA-N. The full InChI is InChI=1S/C8H9F3S/c1-3-5-6(7(12)4-2)8(9,10)11/h3-5,12H,2H2,1H3/b5-3-,7-6-.
What are the key properties of (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol?
(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-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 (3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol is sourced from PubChem (CID 145032143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).