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(2S)-3-(Benzoylthio)-2-Methylpropanoic Acid
CAS: 72679-02-8 | C11H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72679-02-8
Molecular Formula:
C11H12O3S
Molecular Mass:
224.28 g/mol
Names and Synonyms:
(2S)-3-(Benzoylthio)-2-Methylpropanoic Acid
Propanoic acid, 3-(benzoylthio)-2-methyl-, (2S)-
Propanoic acid, 3-(benzoylthio)-2-methyl-, (S)-
(2S)-3-(Benzoylthio)-2-methylpropanoic acid
(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
Identifiers:
SMILES:
C[C@H](CSC(=O)c1ccccc1)C(=O)O
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
Key Properties
Melting Point
69-71.5 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.28 g/mol | CAS Common Chemistry |
| 224.281 g/mol | RDKit | |
| 224.050715244 g/mol | RDKit | |
| Canonical SMILES | O=C(SCC(C(=O)O)C)C=1C=CC=CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=BCAYPPFBOJCRPN-MRVPVSSYSA-N | CAS Common Chemistry |
| Melting Point | 69-71.5 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | (2S)-3-(Benzoylthio)-2-methylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 2.2806999999999995 | RDKit |
| Molar Refractivity | 60.030300000000025 | RDKit |
