5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine

C12H12F3NS — CID 66692732

IUPAC5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine
SMILESC=CCSC=CCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H12F3NS/c1-2-7-17-8-3-4-10-5-6-11(16-9-10)12(13,14)15/h2-3,5-6,8-9H,1,4,7H2
InChIKeyYHUXAEHPNNMNKD-UHFFFAOYSA-N
MW259.30 g/mol
LogP4.08
Rot. Bonds5

About 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine

5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine (PubChem CID 66692732) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine
PubChem CID66692732
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine
SMILESC=CCSC=CCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H12F3NS/c1-2-7-17-8-3-4-10-5-6-11(16-9-10)12(13,14)15/h2-3,5-6,8-9H,1,4,7H2
InChIKeyYHUXAEHPNNMNKD-UHFFFAOYSA-N
XLogP4.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine (CID 66692732) is 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine is C=CCSC=CCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine?
The InChIKey is YHUXAEHPNNMNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c1-2-7-17-8-3-4-10-5-6-11(16-9-10)12(13,14)15/h2-3,5-6,8-9H,1,4,7H2.
What are the key properties of 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine?
5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine has a molecular weight of 259.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-prop-2-enylsulfanylprop-2-enyl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 66692732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).