(2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol

C6H7F3S — CID 143519474

IUPAC(2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol
SMILESC/C(S)=C/C=C/C(F)(F)F
InChIInChI=1S/C6H7F3S/c1-5(10)3-2-4-6(7,8)9/h2-4,10H,1H3/b4-2+,5-3-
InChIKeyLCJPVTJODNOTRT-HZDAAVBUSA-N
MW168.18 g/mol
LogP2.94
Rot. Bonds1

About (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol

(2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol (PubChem CID 143519474) has the molecular formula C6H7F3S and a molecular weight of 168.18 g/mol. Its IUPAC name is (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol
PubChem CID143519474
Molecular FormulaC6H7F3S
Molecular Weight168.18 g/mol
Exact Mass168.02
IUPAC Name(2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol
SMILESC/C(S)=C/C=C/C(F)(F)F
InChIInChI=1S/C6H7F3S/c1-5(10)3-2-4-6(7,8)9/h2-4,10H,1H3/b4-2+,5-3-
InChIKeyLCJPVTJODNOTRT-HZDAAVBUSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 52.94
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 (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol?
The IUPAC name of (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol (CID 143519474) is (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol.
What is the SMILES notation for (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol?
The canonical SMILES for (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol is C/C(S)=C/C=C/C(F)(F)F.
What is the InChIKey of (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol?
The InChIKey is LCJPVTJODNOTRT-HZDAAVBUSA-N. The full InChI is InChI=1S/C6H7F3S/c1-5(10)3-2-4-6(7,8)9/h2-4,10H,1H3/b4-2+,5-3-.
What are the key properties of (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol?
(2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol has a molecular weight of 168.18 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6,6,6-trifluorohexa-2,4-diene-2-thiol is sourced from PubChem (CID 143519474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).