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Molecule
Benzylmercapturic Acid
CAS: 19542-77-9 · C12H15NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19542-77-9
- Molecular Formula
- C12H15NO3S
- Molecular Mass
- 253.32 g/mol
Identifiers
CAS Registry Number
19542-77-9
SMILES
CC(O)=N[C@@H](CSCc1ccccc1)C(=O)O
InChI Key
BJUXDERNWYKSIQ-NSHDSACASA-N
InChI
InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
Names and Synonyms
- Benzylmercapturic Acid Common Name
- L-Cysteine, N-acetyl-S-(phenylmethyl)- Synonym
- Alanine, N-acetyl-3-(benzylthio)-, L- Synonym
- N-Acetyl-S-(phenylmethyl)-L-cysteine Synonym
- Benzylmercapturic acid Synonym
- S-Benzyl-N-acetyl-L-cysteine Synonym
- N-Acetyl-S-benzylcysteine Synonym
- S-Benzyl-N-acetylcysteine Synonym
- N-Acetyl-S-benzyl-L-cysteine Synonym
- S-Benzyl-(R)-mercapturic acid Synonym
- (R)-2-Acetamido-3-(benzylthio)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.32 g/mol | CAS Common Chemistry |
| 253.323 g/mol | RDKit | |
| 253.316 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzylmercapturic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)C)CSCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJUXDERNWYKSIQ-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | Benzylmercapturic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.3494 | RDKit |
| 2.38 | chempirical lib | |
| Molar Refractivity | 69.76560000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 253.07726434 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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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.
External Resources
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MW = 253.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO3S.
