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Thiorphan
CAS: 76721-89-6 | C12H15NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76721-89-6
Molecular Formula:
C12H15NO3S
Molecular Mass:
253.32 g/mol
Names and Synonyms:
Thiorphan
Glycine, N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-
Glycine, N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-, (±)-
N-[2-(Mercaptomethyl)-1-oxo-3-phenylpropyl]glycine
Thiorphan
(±)-Thiorphan
DL-Thiorphan
2-[(2-Benzyl-3-sulfanylpropanoyl)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN=C(O)C(CS)Cc1ccccc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 253.32 g/mol | CAS Common Chemistry |
| 253.323 g/mol | RDKit | |
| 253.07726434 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 70.05560000000003 | RDKit |
