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121307-80-0 molecular structure
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6-(trifluoromethyl)pyridine-2-thiol

ChemBase ID: 22329
Molecular Formular: C6H4F3NS
Molecular Mass: 179.1628696
Monoisotopic Mass: 179.00165479
SMILES and InChIs

SMILES:
c1(S)cccc(n1)C(F)(F)F
Canonical SMILES:
Sc1cccc(n1)C(F)(F)F
InChI:
InChI=1S/C6H4F3NS/c7-6(8,9)4-2-1-3-5(11)10-4/h1-3H,(H,10,11)
InChIKey:
VIBIZDLLHPQBRV-UHFFFAOYSA-N

Cite this record

CBID:22329 http://www.chembase.cn/molecule-22329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)pyridine-2-thiol
IUPAC Traditional name
6-(trifluoromethyl)pyridine-2-thiol
Synonyms
2-Mercapto-6-(trifluoromethyl)pyridine
2-Sulphanyl-6-(trifluoromethyl)pyridine
6-(Trifluoromethyl)pyridine-2-thiol
2-Mercapto-6-(trifluoromethyl)pyridine
CAS Number
121307-80-0
MDL Number
MFCD09864680
PubChem SID
160985636
PubChem CID
26986088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.537479  H Acceptors
H Donor LogD (pH = 5.5) 2.6703105 
LogD (pH = 7.4) 1.8934176  Log P 2.7069368 
Molar Refractivity 37.8261 cm3 Polarizability 13.737736 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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