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35370-92-4 molecular structure
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2-(4-methoxyphenoxy)ethanethioamide

ChemBase ID: 86496
Molecular Formular: C9H11NO2S
Molecular Mass: 197.25414
Monoisotopic Mass: 197.0510496
SMILES and InChIs

SMILES:
S=C(COc1ccc(cc1)OC)N
Canonical SMILES:
COc1ccc(cc1)OCC(=S)N
InChI:
InChI=1S/C9H11NO2S/c1-11-7-2-4-8(5-3-7)12-6-9(10)13/h2-5H,6H2,1H3,(H2,10,13)
InChIKey:
ZJMUDUBPOVRRFX-UHFFFAOYSA-N

Cite this record

CBID:86496 http://www.chembase.cn/molecule-86496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenoxy)ethanethioamide
IUPAC Traditional name
2-(4-methoxyphenoxy)ethanethioamide
Synonyms
2-(4-Methoxyphenoxy)thioacetamide
2-(4-methoxyphenoxy)ethanethioamide
2-(4-甲氧基苯氧基)硫代乙酰胺
CAS Number
35370-92-4
EC Number
None
MDL Number
MFCD00052482
PubChem SID
162073612
PubChem CID
2743555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2743555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.096966  H Acceptors
H Donor LogD (pH = 5.5) 1.2188145 
LogD (pH = 7.4) 1.2188914  Log P 1.2188135 
Molar Refractivity 54.8821 cm3 Polarizability 21.774145 Å3
Polar Surface Area 44.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-114°C expand Show data source
111-114°C expand Show data source
113 - 115°C expand Show data source
Hydrophobicity(logP)
1.273 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
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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