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Molecule
Thiorphan
CAS: 76721-89-6 · C12H15NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76721-89-6
- Molecular Formula
- C12H15NO3S
- Molecular Mass
- 253.32 g/mol
Identifiers
CAS Registry Number
76721-89-6
SMILES
O=C(O)CN=C(O)C(CS)Cc1ccccc1
InChI Key
LJJKNPQAGWVLDQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
Names and Synonyms
- Thiorphan Synonym
- Glycine, N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]- Synonym
- Glycine, N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-, (±)- Synonym
- N-[2-(Mercaptomethyl)-1-oxo-3-phenylpropyl]glycine Synonym
- Thiorphan Synonym
- (±)-Thiorphan Synonym
- DL-Thiorphan Synonym
- 2-[(2-Benzyl-3-sulfanylpropanoyl)amino]acetic 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 | |
| Canonical SMILES | O=C(O)CNC(=O)C(CS)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LJJKNPQAGWVLDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiorphan | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.8161999999999998 | RDKit |
| 1.8162 | RDKit | |
| Molar Refractivity | 70.05560000000003 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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| 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 = 253.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO3S.
