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Molecule
Taurolidine
CAS: 19388-87-5 · C7H16N4O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19388-87-5
- Molecular Formula
- C7H16N4O4S2
- Molecular Mass
- 284.36 g/mol
Identifiers
CAS Registry Number
19388-87-5
SMILES
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChI Key
AJKIRUJIDFJUKJ-UHFFFAOYSA-N
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
Names and Synonyms
- Taurolidine Common Name
- 2H-1,2,4-Thiadiazine, 4,4′-methylenebis[tetrahydro-, 1,1,1′,1′-tetraoxide Synonym
- Taurolin Synonym
- 4,4′-Methylenebis(perhydro-1,2,4-thiadiazin 1,1-dioxide) Synonym
- Tauroline Synonym
- Taurolidine Synonym
- T 7329 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.36 g/mol | CAS Common Chemistry |
| 284.363 g/mol | RDKit | |
| 284.349 g/mol | chempirical lib | |
| 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 |
| 98.82 Ų | RDKit | |
| LogP | -2.6710999999999965 | RDKit |
| -2.6711 | RDKit | |
| Molar Refractivity | 61.85800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 284.061296992 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 = 284.36 g/mol. Edit any field — others recompute live.
