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6487-91-8 molecular structure
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2-(3-methylphenyl)ethanethioamide

ChemBase ID: 258978
Molecular Formular: C9H11NS
Molecular Mass: 165.25534
Monoisotopic Mass: 165.06122036
SMILES and InChIs

SMILES:
C(=S)(Cc1cc(ccc1)C)N
Canonical SMILES:
NC(=S)Cc1cccc(c1)C
InChI:
InChI=1S/C9H11NS/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKey:
APDOZLDJDPJFLM-UHFFFAOYSA-N

Cite this record

CBID:258978 http://www.chembase.cn/molecule-258978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methylphenyl)ethanethioamide
IUPAC Traditional name
2-(3-methylphenyl)ethanethioamide
Synonyms
2-(3-methylphenyl)ethanethioamide
2-(3-Methylphenyl)thioacetamide
CAS Number
6487-91-8
MDL Number
MFCD09757580
PubChem SID
164314888
PubChem CID
21504242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21504242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.54432  H Acceptors
H Donor LogD (pH = 5.5) 2.2073424 
LogD (pH = 7.4) 2.2073452  Log P 2.2073424 
Molar Refractivity 52.2199 cm3 Polarizability 20.40287 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)
Melting Point
120-124°C expand Show data source
75 - 77°C expand Show data source
Hydrophobicity(logP)
2.013 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 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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