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421-52-3 molecular structure
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trifluoroethanethioamide

ChemBase ID: 54362
Molecular Formular: C2H2F3NS
Molecular Mass: 129.1041896
Monoisotopic Mass: 128.98600473
SMILES and InChIs

SMILES:
C(C(=S)N)(F)(F)F
Canonical SMILES:
NC(=S)C(F)(F)F
InChI:
InChI=1S/C2H2F3NS/c3-2(4,5)1(6)7/h(H2,6,7)
InChIKey:
VZBAIMIVLDKBTE-UHFFFAOYSA-N

Cite this record

CBID:54362 http://www.chembase.cn/molecule-54362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trifluoroethanethioamide
IUPAC Traditional name
trifluoroethanethioamide
Synonyms
2,2,2-Trifluorothioacetamide, tech.
2,2,2-trifluoroethanethioamide
CAS Number
421-52-3
MDL Number
MFCD02093844
PubChem SID
162059125
PubChem CID
4425751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4425751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -7.4110136  H Acceptors
H Donor LogD (pH = 5.5) -0.60554355 
LogD (pH = 7.4) 0.53842497  Log P 0.9919099 
Molar Refractivity 23.467 cm3 Polarizability 8.560171 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.855 expand Show data source
Storage Warning
IRRITANT, STENCH expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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