chempirical

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

C11H12O3SCAS 72679-02-8224.27 g/mol

Open in Covalent MOL file
SOOHO
AlcoholCarboxylic AcidSulfide

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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

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

7 names
  • 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 (2S)-3-(Benzoylthio)-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

Same formula

3-Butynyl P-toluenesulfonate23418-85-1

Elsewhere

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