2-Sulfanylidene-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
Basic information
- CAS
104960-50-1- Standard SMILES
N#Cc1c(C(F)(F)F)cc(-c2cccs2)[nH]c1=S- InChIKey
NRRMGADRBHVSNC-UHFFFAOYSA-N- Molecular formula
- C11H5F3N2S2
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 285.984625
Names & identifiers
- Preferred name
- 2-Sulfanylidene-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
- IUPAC
- 2-sulfanylidene-6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
- English name
- 2-Mercapto-6-thien-2-yl-4-(trifluoromethyl)-pyridine-3-carbonitrile
- Molecular formula
- C11H5F3N2S2
- Molecular weight
- 286.3
Names & synonyms
104960-50-1DTXSID103505682-sulfanylidene-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrileRefChem:267056DTXCID503016352-Mercapto-6-(thiophen-2-yl)-4-(trifluoromethyl)nicotinonitrile2-MERCAPTO-6-THIEN-2-YL-4-(TRIFLUOROMETHYL)-PYRIDINE-3-CARBONITRILE2-sulfanylidene-6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile6-(2-thienyl)-2-thioxo-4-(trifluoromethyl)hydropyridine-3-carbonitrileHMS558B19Maybridge1_0058492-sulfanyl-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
Show more names
2-mercapto-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile2-Mercapto-6-(thien-2-yl)-4-(trifluoromethyl)nicotinonitrile6-(THIEN-2-YL)-2-THIOL-4-(TRIFLUOROMETHYL)PYRIDINECARBONITRILE6-[Thien-2-yl]-2-thio-4-(trifluoromethyl)pyridine carbonitrile6-(Thien-2-yl)-2-thiol-4-(trifluoroMethyl)pyridine-3-carbonitrile2-MERCAPTO-6-(2-THIENYL)-4-TRI FLUOROMETHYLPYRIDINE-3-CARBONITRILE6-(Thien-2-yl)-2-thiol-4-(trifluoromethyl)pyridine-3-carbonitrile, tech2-Mercapto-6-thien-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile, tech.
SCHEMBL6099321CCG-1517MFCD00052658SBB003000STK069291AKOS000488040AKOS0027482084-(Trifluoromethyl)-1,2-dihydro-6-(thiophen-2-yl)-2-thioxopyridine-3-carbonitrile
Database identifiers
- CAS
104960-50-1- PubChem CID
- 683197
- DTXSID
DTXSID10350568- EC Number
- 104-592-2
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Melting point
- 149 °C · 149°C
- Boiling point
- 322.6 · 322.6±52.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 5.4 · 5.40±0.70(Predicted)
- Sensitive
- Stench
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3439 · 3439
- Hazard Note
- Irritant/Stench
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 3439
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant/Stench
- safety_code
- 26-36/37/39
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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