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Molecule
(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
Identifiers
CAS Registry Number
72679-02-8
SMILES
C[C@H](CSC(=O)c1ccccc1)C(=O)O
InChI Key
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
Names and Synonyms
- (2S)-3-(Benzoylthio)-2-Methylpropanoic Acid Synonym
- Propanoic acid, 3-(benzoylthio)-2-methyl-, (2S)- Synonym
- Propanoic acid, 3-(benzoylthio)-2-methyl-, (S)- Synonym
- (2S)-3-(Benzoylthio)-2-methylpropanoic acid Synonym
- (S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid Synonym
- (2S)-3-(Benzoylthio)-2-methylpropionic acid Synonym
- (2S)-3-Benzoylthio-2-methylpropanoic acid Synonym
- (2S)-3-Benzoylsulfanyl-2-methylpropanoic acid Synonym
- (2S)-3-(Benzoylsulfanyl)-2-methylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.28 g/mol | CAS Common Chemistry |
| 224.281 g/mol | RDKit | |
| 224.274 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 2.2806999999999995 | RDKit |
| 2.2807 | RDKit | |
| 2.35 | chempirical lib | |
| Molar Refractivity | 60.030300000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 224.050715244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 224.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3S.
