(2Z)-2-(trifluoromethyl)penta-2,4-dienethial

C6H5F3S — CID 162607484

IUPAC(2Z)-2-(trifluoromethyl)penta-2,4-dienethial
SMILESC=C/C=C(\C=S)C(F)(F)F
InChIInChI=1S/C6H5F3S/c1-2-3-5(4-10)6(7,8)9/h2-4H,1H2/b5-3+
InChIKeyMOTKXMYKUNTCDN-HWKANZROSA-N
MW166.17 g/mol
LogP2.66
Rot. Bonds2

About (2Z)-2-(trifluoromethyl)penta-2,4-dienethial

(2Z)-2-(trifluoromethyl)penta-2,4-dienethial (PubChem CID 162607484) has the molecular formula C6H5F3S and a molecular weight of 166.17 g/mol. Its IUPAC name is (2Z)-2-(trifluoromethyl)penta-2,4-dienethial.

Molecular Properties

Compound Name(2Z)-2-(trifluoromethyl)penta-2,4-dienethial
PubChem CID162607484
Molecular FormulaC6H5F3S
Molecular Weight166.17 g/mol
Exact Mass166.01
IUPAC Name(2Z)-2-(trifluoromethyl)penta-2,4-dienethial
SMILESC=C/C=C(\C=S)C(F)(F)F
InChIInChI=1S/C6H5F3S/c1-2-3-5(4-10)6(7,8)9/h2-4H,1H2/b5-3+
InChIKeyMOTKXMYKUNTCDN-HWKANZROSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-1-ol
CID 126727970
(3E,5Z)-4-[fluoro(diiodo)methyl]hepta-1,3,5-triene
CID 167239057
(2Z)-1,1,1-trifluoro-N,N-dimethylpenta-2,4-dien-2-amine
CID 139385369
(3E,5E)-7-methyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 143576225
(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-ol
CID 143407155
(3E,5E)-6-iodo-3-(trifluoromethyl)hepta-1,3,5-triene
CID 162565488
(3E)-5-fluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-triene
CID 171826400
(3E)-5-fluoro-5-methyl-3-(trifluoromethyl)hexa-1,3-diene
CID 162612401
(3E,5E)-3,4-dimethyl-5-(trifluoromethyl)octa-1,3,5,7-tetraene
CID 144776103
(3E,5Z)-8,8,8-trifluoro-3-(trifluoromethyl)octa-1,3,5-triene
CID 134504364
(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene
CID 138486545
N-[(2Z,5E)-5-ethenyl-4,4-dimethylocta-2,5,7-trien-3-yl]methanimine
CID 155337310

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(trifluoromethyl)penta-2,4-dienethial?
The IUPAC name of (2Z)-2-(trifluoromethyl)penta-2,4-dienethial (CID 162607484) is (2Z)-2-(trifluoromethyl)penta-2,4-dienethial.
What is the SMILES notation for (2Z)-2-(trifluoromethyl)penta-2,4-dienethial?
The canonical SMILES for (2Z)-2-(trifluoromethyl)penta-2,4-dienethial is C=C/C=C(\C=S)C(F)(F)F.
What is the InChIKey of (2Z)-2-(trifluoromethyl)penta-2,4-dienethial?
The InChIKey is MOTKXMYKUNTCDN-HWKANZROSA-N. The full InChI is InChI=1S/C6H5F3S/c1-2-3-5(4-10)6(7,8)9/h2-4H,1H2/b5-3+.
What are the key properties of (2Z)-2-(trifluoromethyl)penta-2,4-dienethial?
(2Z)-2-(trifluoromethyl)penta-2,4-dienethial has a molecular weight of 166.17 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(trifluoromethyl)penta-2,4-dienethial is sourced from PubChem (CID 162607484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).