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41345-70-4 molecular structure
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3-(acetylsulfanyl)propanoic acid

ChemBase ID: 141574
Molecular Formular: C5H8O3S
Molecular Mass: 148.18022
Monoisotopic Mass: 148.01941512
SMILES and InChIs

SMILES:
CC(=O)SCCC(=O)O
Canonical SMILES:
OC(=O)CCSC(=O)C
InChI:
InChI=1S/C5H8O3S/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKey:
AYQXANXXZYKTDL-UHFFFAOYSA-N

Cite this record

CBID:141574 http://www.chembase.cn/molecule-141574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(acetylsulfanyl)propanoic acid
IUPAC Traditional name
3-(acetylsulfanyl)propanoic acid
Synonyms
S-Acetyl-3-mercaptopropionic acid
3-(Acetylthio)propionic acid
Thioacetic Acid S-(2-Carboxyethyl) Ester
NSC 96653
3-(Acetylthio)propionic Acid
3-(乙酰硫代)丙酸
CAS Number
41345-70-4
MDL Number
MFCD06208418
PubChem SID
162235808
PubChem CID
262719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 262719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0395327  H Acceptors
H Donor LogD (pH = 5.5) -1.1831697 
LogD (pH = 7.4) -2.8475616  Log P 0.28839594 
Molar Refractivity 34.5417 cm3 Polarizability 13.720243 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
135-138°C expand Show data source
48-52 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H8O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 687081 external link
Application
Protected 3-mercaptopropionic acid potentially used as enzyme inhibitor.1,2
Packaging
5 g in glass bottle
Toronto Research Chemicals - A188835 external link
A useful synthetic intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Li, A., et al.: J. Med. Chem., 42, 706 (1999)
  • • Low, E., et al.: Bioorg. Med. Chem. Lett., 19, 196 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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