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1534-08-3 molecular structure
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1-(methylsulfanyl)ethan-1-one

ChemBase ID: 295242
Molecular Formular: C3H6OS
Molecular Mass: 90.14414
Monoisotopic Mass: 90.01393581
SMILES and InChIs

SMILES:
CC(=O)SC
Canonical SMILES:
CSC(=O)C
InChI:
InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
InChIKey:
OATSQCXMYKYFQO-UHFFFAOYSA-N

Cite this record

CBID:295242 http://www.chembase.cn/molecule-295242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(methylsulfanyl)ethan-1-one
IUPAC Traditional name
S-methyl thioacetate
Synonyms
Thioacetic acid S-methyl ester
S-Methyl thioacetate
硫代醋酸S-甲酯
CAS Number
1534-08-3
EC Number
216-252-1
MDL Number
MFCD00014989
PubChem SID
180680773
PubChem CID
73750

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.67717785  LogD (pH = 7.4) 0.67717785 
Log P 0.67717785  Molar Refractivity 23.7085 cm3
Polarizability 9.434713 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
97-99°C expand Show data source
Flash Point
12°C(54°F) expand Show data source
Density
1.024 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
UN Number
UN1993 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Risk Statements
11-20/22 expand Show data source
Safety Statements
16-23-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H225-H302-H332 expand Show data source
GHS Precautionary statements
P210-P261-P280F expand Show data source
Purity
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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