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86604-73-1 molecular structure
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6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol

ChemBase ID: 101893
Molecular Formular: C8H5F3N2S
Molecular Mass: 218.1989096
Monoisotopic Mass: 218.01255383
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(C(F)(F)F)cc2)S
Canonical SMILES:
Sc1[nH]c2c(n1)cc(cc2)C(F)(F)F
InChI:
InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)13-7(14)12-5/h1-3H,(H2,12,13,14)
InChIKey:
HHZOBJBWXJSCSN-UHFFFAOYSA-N

Cite this record

CBID:101893 http://www.chembase.cn/molecule-101893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
IUPAC Traditional name
5-(trifluoromethyl)-3H-1,3-benzodiazole-2-thiol
5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
Synonyms
6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
5-(trifluoromethyl)-1H-benzo[d]imidazole-2-thiol
CAS Number
86604-73-1
MDL Number
MFCD01566857
MFCD00022810
PubChem SID
162088754
PubChem CID
2727934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2727934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0941315  H Acceptors
H Donor LogD (pH = 5.5) 2.8744638 
LogD (pH = 7.4) 2.4653428  Log P 2.9148097 
Molar Refractivity 48.4253 cm3 Polarizability 18.77475 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
289 - 291°C expand Show data source
Hydrophobicity(logP)
3.423 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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