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Thiocyclam Hydrogen Oxalate
CAS: 31895-22-4 | C7H13NO4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31895-22-4
Molecular Formula:
C7H13NO4S3
Molecular Mass:
271.39 g/mol
Names and Synonyms:
Thiocyclam Hydrogen Oxalate
1,2,3-Trithian-5-amine, N,N-dimethyl-, ethanedioate (1:1)
SAN 155
Evisect
SAN 155I
VEL 3883
Evisect S
Thiocyclam hydrogen oxalate
Nerisect
Evisekt
Cyclate
Thiocyclam oxalate
Stamina 50
MIC Evisect
Identifiers:
SMILES:
CN(C)C1CSSSC1.O=C(O)C(=O)O
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)
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 | 271.39 g/mol | CAS Common Chemistry |
| 271.385 g/mol | RDKit | |
| 271.00067089600003 g/mol | RDKit | |
| 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 | RDKit |
