(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol

C7H9F3S — CID 139354535

IUPAC(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol
SMILESC/C=C(S)\C=C(/C)C(F)(F)F
InChIInChI=1S/C7H9F3S/c1-3-6(11)4-5(2)7(8,9)10/h3-4,11H,1-2H3/b5-4+,6-3+
InChIKeyLBASLECAIZYFJF-UTTVJGTNSA-N
MW182.21 g/mol
LogP3.33
Rot. Bonds1

About (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol

(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol (PubChem CID 139354535) has the molecular formula C7H9F3S and a molecular weight of 182.21 g/mol. Its IUPAC name is (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol.

Molecular Properties

Compound Name(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol
PubChem CID139354535
Molecular FormulaC7H9F3S
Molecular Weight182.21 g/mol
Exact Mass182.04
IUPAC Name(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol
SMILESC/C=C(S)\C=C(/C)C(F)(F)F
InChIInChI=1S/C7H9F3S/c1-3-6(11)4-5(2)7(8,9)10/h3-4,11H,1-2H3/b5-4+,6-3+
InChIKeyLBASLECAIZYFJF-UTTVJGTNSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 53.33
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'}

Analyze (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 22239159
CID 22239159
CID 89605862
CID 89605862
CID 89861514
CID 89861514
CID 89861515
CID 89861515
CID 89876793
CID 89876793
CID 89876796
CID 89876796
CID 118928459
CID 118928459
CID 132053884
CID 132053884
CID 143519474
CID 143519474
CID 155394262
CID 155394262
CID 162548640
CID 162548640
CID 163767081
CID 163767081

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol?
The IUPAC name of (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol (CID 139354535) is (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol.
What is the SMILES notation for (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol?
The canonical SMILES for (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol is C/C=C(S)\C=C(/C)C(F)(F)F.
What is the InChIKey of (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol?
The InChIKey is LBASLECAIZYFJF-UTTVJGTNSA-N. The full InChI is InChI=1S/C7H9F3S/c1-3-6(11)4-5(2)7(8,9)10/h3-4,11H,1-2H3/b5-4+,6-3+.
What are the key properties of (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol?
(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol has a molecular weight of 182.21 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-3-thiol is sourced from PubChem (CID 139354535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).