(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

Weigh it out

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

Names and synonyms

8 names

(2S)-3-(Benzoylthio)-2-methylpropanoic acid
Propanoic acid, 3-(benzoylthio)-2-methyl-, (2S)-
Propanoic acid, 3-(benzoylthio)-2-methyl-, (S)-
(S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid
(2S)-3-(Benzoylthio)-2-methylpropionic acid
(2S)-3-Benzoylthio-2-methylpropanoic acid
(2S)-3-Benzoylsulfanyl-2-methylpropanoic acid
(2S)-3-(Benzoylsulfanyl)-2-methylpropanoic acid

Work with (S)-3-(Benzoylthio)-2-methylpropionic 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

Zofenopril81872-10-857 % similar 3-(Acetylthio)-2-methylpropanoic acid33325-40-551 % similar D-Beta-acetylthioisobutyric acid76497-39-751 % similar N-Benzoyl-DL-alanine1205-02-344 % similar N-Benzoyl-L-alanine2198-64-344 % similar N-Benzoyl-DL-leucine17966-67-543 % similar 2-Phenylpropionic acid492-37-543 % similar (+)-2-Phenylpropionic acid7782-24-343 % similar

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

Same formula

3-Butynyl p-toluenesulfonate23418-85-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook