Home > Compound List > Compound details
2307-10-0 molecular structure
click picture or here to close

1-(propylsulfanyl)ethan-1-one

ChemBase ID: 112064
Molecular Formular: C5H10OS
Molecular Mass: 118.1973
Monoisotopic Mass: 118.04523594
SMILES and InChIs

SMILES:
CCCSC(=O)C
Canonical SMILES:
CCCSC(=O)C
InChI:
InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKey:
SBWFWBJCYMBZEY-UHFFFAOYSA-N

Cite this record

CBID:112064 http://www.chembase.cn/molecule-112064.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propylsulfanyl)ethan-1-one
IUPAC Traditional name
1-(propylsulfanyl)ethanone
Synonyms
N-PROPYL THIO ACETATE
Thioacetic acid S-n-propyl ester
S-n-Propyl thioacetate
硫代乙酸S-正丙酯
CAS Number
2307-10-0
EC Number
218-984-7
MDL Number
MFCD00039937
Beilstein Number
1740765
PubChem SID
162096929
PubChem CID
61295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4527302  LogD (pH = 7.4) 1.4527302 
Log P 1.4527302  Molar Refractivity 33.0303 cm3
Polarizability 13.112964 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
137-139°C expand Show data source
Density
0.971 expand Show data source
Refractive Index
1.4600 expand Show data source
UN Number
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Purity
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222379 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle