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Molecule
Thiocyclam Hydrogen Oxalate
CAS: 31895-22-4 · C7H13NO4S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31895-22-4
- Molecular Formula
- C7H13NO4S3
- Molecular Mass
- 271.39 g/mol
Identifiers
CAS Registry Number
31895-22-4
SMILES
CN(C)C1CSSSC1.O=C(O)C(=O)O
InChI Key
ICTQUFQQEYSGGJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)
Names and Synonyms
- Thiocyclam Hydrogen Oxalate Common Name
- 1,2,3-Trithian-5-amine, N,N-dimethyl-, ethanedioate (1:1) Synonym
- SAN 155 Synonym
- Evisect Synonym
- SAN 155I Synonym
- VEL 3883 Synonym
- Evisect S Synonym
- Thiocyclam hydrogen oxalate Synonym
- Nerisect Synonym
- Evisekt Synonym
- Cyclate Synonym
- Thiocyclam oxalate Synonym
- Stamina 50 Synonym
- MIC Evisect Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.39 g/mol | CAS Common Chemistry |
| 271.385 g/mol | RDKit | |
| 271.364 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(=O)O.S1SCC(N(C)C)CS1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ICTQUFQQEYSGGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiocyclam hydrogen oxalate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| LogP | 1.1154 | RDKit |
| Molar Refractivity | 65.25360000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 271.00067089600003 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 = 271.39 g/mol. Edit any field — others recompute live.
