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

C7H9F3S — CID 162548640

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

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

(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol (PubChem CID 162548640) 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-2-thiol.

Molecular Properties

Compound Name(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol
PubChem CID162548640
Molecular FormulaC7H9F3S
Molecular Weight182.21 g/mol
Exact Mass182.04
IUPAC Name(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol
SMILESC/C(S)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C7H9F3S/c1-5(7(8,9)10)3-4-6(2)11/h3-4,11H,1-2H3/b5-3+,6-4+
InChIKeyXUFHJJJXDOUKBS-GGWOSOGESA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol?
The IUPAC name of (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol (CID 162548640) is (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol.
What is the SMILES notation for (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol?
The canonical SMILES for (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol is C/C(S)=C\C=C(/C)C(F)(F)F.
What is the InChIKey of (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol?
The InChIKey is XUFHJJJXDOUKBS-GGWOSOGESA-N. The full InChI is InChI=1S/C7H9F3S/c1-5(7(8,9)10)3-4-6(2)11/h3-4,11H,1-2H3/b5-3+,6-4+.
What are the key properties of (2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-thiol?
(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-diene-2-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-2-thiol is sourced from PubChem (CID 162548640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).