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MFCD00208090 molecular structure
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N'-hydroxy-2-{[3-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethanimidamide

ChemBase ID: 100259
Molecular Formular: C8H8F3N3OS
Molecular Mass: 251.2288296
Monoisotopic Mass: 251.03401755
SMILES and InChIs

SMILES:
S(c1c(cccn1)C(F)(F)F)C/C(=N/O)/N
Canonical SMILES:
O/N=C(/CSc1ncccc1C(F)(F)F)\N
InChI:
InChI=1S/C8H8F3N3OS/c9-8(10,11)5-2-1-3-13-7(5)16-4-6(12)14-15/h1-3,15H,4H2,(H2,12,14)
InChIKey:
WOHVRECJJXXIOV-UHFFFAOYSA-N

Cite this record

CBID:100259 http://www.chembase.cn/molecule-100259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-hydroxy-2-{[3-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethanimidamide
IUPAC Traditional name
N'-hydroxy-2-{[3-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethanimidamide
Synonyms
2-[3-(Trifluoromethyl)pyridin-2-ylthio]acetamide oxime
MDL Number
MFCD00208090
PubChem SID
162086928
PubChem CID
9580946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8538 external link Add to cart Please log in.
Data Source Data ID
PubChem 9580946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.335596  H Acceptors
H Donor LogD (pH = 5.5) 1.2490215 
LogD (pH = 7.4) 1.276136  Log P 1.2824498 
Molar Refractivity 54.9454 cm3 Polarizability 20.055548 Å3
Polar Surface Area 71.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
164-166°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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