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Molecule
Sulfathiazole
CAS: 72-14-0 · C9H9N3O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72-14-0
- Molecular Formula
- C9H9N3O2S2
- Molecular Mass
- 255.32 g/mol
Identifiers
CAS Registry Number
72-14-0
SMILES
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChI Key
JNMRHUJNCSQMMB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
Names and Synonyms
- Sulfathiazole Synonym
- Benzenesulfonamide, 4-amino-N-2-thiazolyl- Synonym
- Sulfanilamide, N1-2-thiazolyl- Synonym
- Sulfanilamide, N1-4-thiazolin-2-ylidene- Synonym
- 4-Amino-N-2-thiazolylbenzenesulfonamide Synonym
- M&B 760 Synonym
- 2090 R.P. Synonym
- Ciba 3714 Synonym
- 2-(p-Aminobenzenesulphonamido)thiazole Synonym
- Azoseptale Synonym
- Chemosept Synonym
- Cibazol Synonym
- Duatok Synonym
- Eleudron Synonym
- Neostrepsan Synonym
- Norsulfasol Synonym
- Norsulfazole Synonym
- Planomide Synonym
- Poliseptil Synonym
- Streptosilthiazole Synonym
- 2-Sulfanilamidothiazole Synonym
- 2-(Sulfanilylamino)thiazole Synonym
- Sulfathiazol Synonym
- Sulfathiazole Synonym
- Sulphathiazole Synonym
- Sulzol Synonym
- Thiacoccine Synonym
- Thiazamide Synonym
- Thiozamide Synonym
- Sulfanilamidothiazole Synonym
- Norsulfazol Synonym
- N1-(2-Thiazolyl)sulfanilamide Synonym
- Estafilol Synonym
- Azoquimiol Synonym
- Thiasulfol Synonym
- Dulana Synonym
- Wintrazole Synonym
- Sanotiazol Synonym
- Sulfocerol Synonym
- 2-(p-Aminobenzenesulfonamido)thiazole Synonym
- 2-Sulfathiazole Synonym
- Sulfavitina Synonym
- M and B 760 Synonym
- Sulfamul Synonym
- Enterobiocine Synonym
- NSC 31812 Synonym
- NSC 683531 Synonym
- 4-[(1,3-Thiazol-2-yl)aminosulfonyl]aniline Synonym
- N-(Thiazol-2-yl)-4-aminobenzenesulfonamide Synonym
- 4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide Synonym
- p-Amino-N-(2-thiazolyl)benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.32 g/mol | CAS Common Chemistry |
| 255.32400000000004 g/mol | RDKit | |
| 255.324 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.53 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(NC1=NC=CS1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-202.5 °C | CAS Common Chemistry |
| Name | Sulfathiazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.08 Ų | RDKit |
| LogP | 1.5261 | RDKit |
| Molar Refractivity | 63.77690000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.013618528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 255.32 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
