D-beta-Acetylthioisobutyric acid

C₆H₁₀O₃SCAS 76497-39-7162.20 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: 131–132 °C
logP: 0.99Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Danger

H314 Causes severe skin burns and eye damage95.7% of notifiers
H318 Causes serious eye damage83% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

76497-39-7

SMILES

CC(=O)SC[C@@H](C)C(=O)O

InChIKey

VFVHNRJEYQGRGE-SCSAIBSYSA-N

InChI

InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 3.18 (d, J = 7.0 Hz, 2H), 2.98 (sext, J = 7.0 Hz, 1H), 2.05 (s, 3H), 1.16 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 195.5, 183.0, 43.7, 26.3, 20.3, 13.5.

[M + H]+

[M + H]+ Calcd for C6H11O3S 163.0423

[M + Na]+

[M + Na]+ Calcd for C6H10NaO3S 185.0243

[M − H]−

[M − H]− Calcd for C6H9O3S 161.0278

Elemental analysis

Anal. Calcd for C6H10O3S: C, 44.43; H, 6.21; S, 19.77.

Weigh it out

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

Names and synonyms

11 names

D-β-Acetylthioisobutyric acid
Propanoic acid, 3-(acetylthio)-2-methyl-, (2S)-
Propanoic acid, 3-(acetylthio)-2-methyl-, (S)-
(2S)-3-(Acetylthio)-2-methylpropanoic acid
D-3-Acetylthio-2-methylpropionic acid
(S)-3-(Acetylthio)-2-methylpropanoic acid
(S)-3-Acetylthio-2-methylpropionic acid
D-(-)-3-Acetylthio-2-methylpropionic acid
(S)-3-Acetylsulfanyl-2-methylpropionic acid
(2S)-3-Acetylsulfanyl-2-methylpropanoic acid
(2S)-3-(Acetylsulfanyl)-2-methylpropanoic acid

Work with D-beta-Acetylthioisobutyric 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.

3-(Acetylthio)-2-methylpropanoic acid33325-40-5Stereo not defined

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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