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35582-11-7 molecular structure
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2-(3-methoxyphenyl)ethanethioamide

ChemBase ID: 54207
Molecular Formular: C9H11NOS
Molecular Mass: 181.25474
Monoisotopic Mass: 181.05613498
SMILES and InChIs

SMILES:
c1c(cc(cc1)CC(=S)N)OC
Canonical SMILES:
COc1cccc(c1)CC(=S)N
InChI:
InChI=1S/C9H11NOS/c1-11-8-4-2-3-7(5-8)6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)
InChIKey:
KMQKWJXEEQUMLD-UHFFFAOYSA-N

Cite this record

CBID:54207 http://www.chembase.cn/molecule-54207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxyphenyl)ethanethioamide
IUPAC Traditional name
2-(3-methoxyphenyl)ethanethioamide
Synonyms
2-(3-Methoxyphenyl)thioacetamide
2-(3-Methoxyphenyl)ethanethioamide
2-(3-Methoxyphenyl)thioacetamide
2-(3-甲氧基苯基)巯代乙酰胺
CAS Number
35582-11-7
MDL Number
MFCD09414738
PubChem SID
162058970
PubChem CID
20118189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20118189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.565275  H Acceptors
H Donor LogD (pH = 5.5) 1.5362499 
LogD (pH = 7.4) 1.5362525  Log P 1.5362498 
Molar Refractivity 53.6419 cm3 Polarizability 21.111757 Å3
Polar Surface Area 35.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-108°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download 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
false expand Show data source
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
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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