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59865-87-1 molecular structure
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2-(4-chlorobenzenesulfonyl)ethanethioamide

ChemBase ID: 86509
Molecular Formular: C8H8ClNO2S2
Molecular Mass: 249.73762
Monoisotopic Mass: 248.96849818
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)Cl)CC(=S)N
Canonical SMILES:
NC(=S)CS(=O)(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C8H8ClNO2S2/c9-6-1-3-7(4-2-6)14(11,12)5-8(10)13/h1-4H,5H2,(H2,10,13)
InChIKey:
OGQJCNYNVJXWBB-UHFFFAOYSA-N

Cite this record

CBID:86509 http://www.chembase.cn/molecule-86509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzenesulfonyl)ethanethioamide
IUPAC Traditional name
2-(4-chlorobenzenesulfonyl)ethanethioamide
Synonyms
2-(4-Chlorobenzenesulfonyl)thioacetamide
2-(4-Chlorophenylsulfonyl)thioacetamide
2-[(4-chlorophenyl)sulphonyl]ethanethioamide
2-[(4-chlorophenyl)sulfonyl]ethanethioamide
2-(4-氯苯基)磺酰硫代乙酰胺
CAS Number
59865-87-1
EC Number
None
MDL Number
MFCD00052824
PubChem SID
162073625
PubChem CID
2743732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2743732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.2359242  H Acceptors
H Donor LogD (pH = 5.5) 0.98332906 
LogD (pH = 7.4) -0.652939  Log P 1.435077 
Molar Refractivity 60.5151 cm3 Polarizability 24.616703 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-190°C expand Show data source
188-192°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
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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