chempirical

3-(Methylthio)propanoic acid

C4H8O2SCAS 646-01-5120.17 g/mol

Open in Covalent MOL file
SOOH
Carboxylic acidSulfide

Properties

Molecular formula
C4H8O2S
Molar mass
120.17 g/mol
Exact mass
120.0245 Da
Density
1.158 g/mL (at 20 °C)
Melting point
53 °C
Boiling point
102–104 °C (at 0.5 Torr)
logP
0.82Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
646-01-5
SMILES
CSCCC(=O)O
InChIKey
CAOMCZAIALVUPA-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names
  • Propanoic acid, 3-(methylthio)-
  • Propionic acid, 3-(methylthio)-
  • 3-(Methylthio)propionic acid
  • 3-(Methylmercapto)propionic acid
  • 3-(Methylmercapto)propanoic acid
  • 3-Methylsulfanylpropionic acid
  • 3-Methylthio-1-propanic acid
  • 3-Methylsulfanylpropanoic acid

Work with 3-(Methylthio)propanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Thiodipropionic acid111-17-161 % similar 3,3′-Dithiodipropionic acid1119-62-661 % similar (Methylthio)acetic acid2444-37-358 % similar Butyric acid107-92-654 % similar Succinic acid110-15-652 % similar 4,4′-Dithiodibutyric acid2906-60-750 % similar 4-(Methylthio)-2-butanone34047-39-750 % similar Glutaric acid110-94-148 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Sulfolane126-33-0 Methyl (methylthio)acetate16630-66-3 (Ethylsulfonyl)ethene1889-59-4 3-Mercaptoisobutyric acid26473-47-2 Methyl 3-mercaptopropionate2935-90-2 Dimethylsulfonioacetate4727-41-7 Ethyl mercaptoacetate623-51-8 2-(Ethylthio)acetic acid627-04-3

Elsewhere

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