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7648-01-3 molecular structure
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3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

ChemBase ID: 82198
Molecular Formular: C5H7NOS2
Molecular Mass: 161.24518
Monoisotopic Mass: 160.99690585
SMILES and InChIs

SMILES:
N1(C(=S)SCC1=O)CC
Canonical SMILES:
CCN1C(=S)SCC1=O
InChI:
InChI=1S/C5H7NOS2/c1-2-6-4(7)3-9-5(6)8/h2-3H2,1H3
InChIKey:
UPCYEFFISUGBRW-UHFFFAOYSA-N

Cite this record

CBID:82198 http://www.chembase.cn/molecule-82198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
IUPAC Traditional name
3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Synonyms
3-ethyl-2-thioxothiazolidin-4-one
3-ethyl-2-thioxo-1,3-thiazolan-4-one
N-Ethyl-2-thioxo-4-thiazolidinone
3-Ethylrhodanine
3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
3-乙基绕丹宁
CAS Number
7648-01-3
EC Number
231-603-9
MDL Number
MFCD00051339
PubChem SID
162069317
PubChem CID
82098

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.188335  H Acceptors
H Donor LogD (pH = 5.5) 1.1925894 
LogD (pH = 7.4) 1.1925894  Log P 1.1925894 
Molar Refractivity 43.1758 cm3 Polarizability 16.955563 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36 - 39°C expand Show data source
36-39°C expand Show data source
Boiling Point
127-129°C/4mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.303 expand Show data source
Hydrophobicity(logP)
0.434 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Purity
95% expand Show data source
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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