3-(Acetylthio)-2-methylpropanoic acid

C₆H₁₀O₃SCAS 33325-40-5162.20 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₆H₁₀O₃S
Molar mass: 162.20 g/mol
Exact mass: 162.0351 Da
Melting point: 40–40.5 °C
logP: 0.99Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

33325-40-5

SMILES

CC(=O)SCC(C)C(=O)O

InChIKey

VFVHNRJEYQGRGE-UHFFFAOYSA-N

InChI

InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)

Weigh it out

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

Names and synonyms

8 names

Propanoic acid, 3-(acetylthio)-2-methyl-
Propionic acid, 3-mercapto-2-methyl-, acetate
3-(Acetylthio)-2-methylpropionic acid
2-(Acetylthiomethyl)propanoic acid
3-Mercapto-2-methylpropionic acid acetate
(±)-3-Acetylthio-2-methylpropionic acid
(RS)-3-Acetylthio-2-methylpropionic acid
3-Acetylsulfanyl-2-methylpropionic acid

Work with 3-(Acetylthio)-2-methylpropanoic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

D-Beta-acetylthioisobutyric acid76497-39-7Defined stereoisomer

Similar compounds

(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline64838-55-757 % similar N,S-Diacetylcysteine18725-37-654 % similar (S)-3-(Benzoylthio)-2-methylpropionic acid72679-02-851 % similar 2-Methylbutanoic acid116-53-048 % similar (+)-2-Methylbutanoic acid1730-91-248 % similar 2-Methylbutanoic acid600-07-748 % similar Beta-aminoisobutyric acid10569-72-947 % similar 3-Aminoisobutyric acid144-90-147 % similar

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

Elsewhere

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