(S)-3-(Benzoylthio)-2-methylpropionic acid

C₁₁H₁₂O₃SCAS 72679-02-8224.27 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₁₁H₁₂O₃S
Molar mass: 224.27 g/mol
Exact mass: 224.0507 Da
Melting point: 69–71.5 °C
logP: 2.28Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed56.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation56.2% of notifiers
H340 May cause genetic defects56.2% of notifiers
H350 May cause cancer56.2% of notifiers
H360 May damage fertility or the unborn child56.2% of notifiers

Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

72679-02-8

SMILES

C[C@H](CSC(=O)c1ccccc1)C(=O)O

InChIKey

BCAYPPFBOJCRPN-MRVPVSSYSA-N

InChI

InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/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), 8.07 (dd, J = 7.7, 1.6 Hz, 2H), 7.57 (m, J = 7.7, 1.6 Hz, 1H), 7.46 (m, J = 7.7 Hz, 2H), 3.18 (d, J = 7.0 Hz, 2H), 2.98 (sext, J = 7.0 Hz, 1H), 1.16 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 191.2, 183.0, 132.8, 130.1, 129.5, 128.3, 43.7, 26.3, 13.5.

[M + H]+

[M + H]+ Calcd for C11H13O3S 225.0580

[M + Na]+

[M + Na]+ Calcd for C11H12NaO3S 247.0399

[M − H]−

[M − H]− Calcd for C11H11O3S 223.0434

Elemental analysis

Anal. Calcd for C11H12O3S: C, 58.91; H, 5.39; S, 14.30.