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Taurolidine
CAS: 19388-87-5 | C7H16N4O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19388-87-5
Molecular Formula:
C7H16N4O4S2
Molecular Mass:
284.36 g/mol
Names and Synonyms:
Taurolidine
2H-1,2,4-Thiadiazine, 4,4′-methylenebis[tetrahydro-, 1,1,1′,1′-tetraoxide
Taurolin
4,4′-Methylenebis(perhydro-1,2,4-thiadiazin 1,1-dioxide)
Tauroline
Taurolidine
T 7329
Identifiers:
SMILES:
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChI:
InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2
Key Properties
Melting Point
156 °C
CAS Common Chemistry
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 | 284.36 g/mol | CAS Common Chemistry |
| 284.363 g/mol | RDKit | |
| 284.061296992 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)NCN(CN2CNS(=O)(=O)CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AJKIRUJIDFJUKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | Taurolidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.82000000000001 Ų | RDKit |
| LogP | -2.6710999999999965 | RDKit |
| Molar Refractivity | 61.85800000000003 | RDKit |
