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Molecule
Stepronin
CAS: 72324-18-6 · C10H11NO4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72324-18-6
- Molecular Formula
- C10H11NO4S2
- Molecular Mass
- 273.34 g/mol
Identifiers
CAS Registry Number
72324-18-6
SMILES
CC(SC(=O)c1cccs1)C(O)=NCC(=O)O
InChI Key
JNYSEDHQJCOWQU-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
Names and Synonyms
- Stepronin Synonym
- Glycine, N-[1-oxo-2-[(2-thienylcarbonyl)thio]propyl]- Synonym
- N-[1-Oxo-2-[(2-thienylcarbonyl)thio]propyl]glycine Synonym
- Prostenoglycine Synonym
- Stepronin Synonym
- Tiase Synonym
- Bronco-plus Synonym
- TTPG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.34 g/mol | CAS Common Chemistry |
| 273.335 g/mol | RDKit | |
| Canonical SMILES | O=C(SC(C(=O)NCC(=O)O)C)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JNYSEDHQJCOWQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | Stepronin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.96 Ų | RDKit |
| LogP | 2.0511 | RDKit |
| Molar Refractivity | 68.26910000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 273.012949832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 273.34 g/mol. Edit any field — others recompute live.
