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Molecule
Thiamphenicol
CAS: 15318-45-3 · C12H15Cl2NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15318-45-3
- Molecular Formula
- C12H15Cl2NO5S
- Molecular Mass
- 356.23 g/mol
Identifiers
CAS Registry Number
15318-45-3
SMILES
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)N=C(O)C(Cl)Cl)cc1
InChI Key
OTVAEFIXJLOWRX-NXEZZACHSA-N
InChI
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
Names and Synonyms
- Thiamphenicol Synonym
- Acetamide, 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]- Synonym
- D-Thiocymetin Synonym
- D-Thiophenicol Synonym
- Thiocymetin Synonym
- Thiophenicol Synonym
- D-threo-(1R,2R)-1-(p-Methylsulfonylphenyl)-2-dichloroacetamido-1,3-propanediol Synonym
- (+)-Thiamphenicol Synonym
- NSC 522822 Synonym
- Tirsan Synonym
- (2′R,3′R)-Thiamphenicol Synonym
- Acetamide, 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-(methylsulfonyl)phenethyl]-, D-threo-(+)- Synonym
- Acetamide, 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]-, [R-(R*,R*)]- Synonym
- 2,2-Dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide Synonym
- (Methylsulfonyl)chloramphenicol Synonym
- 8065CB Synonym
- Win 5063-2 Synonym
- Dextrosulphenidol Synonym
- D-d-threo-2-Dichloroacetamido-1-(4-methylsulfonylphenyl)-1,3-propanediol Synonym
- Thiamphenicol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.23 g/mol | CAS Common Chemistry |
| 356.227 g/mol | RDKit | |
| 356.214 g/mol | chempirical lib | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.55 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NC(CO)C(O)C1=CC=C(C=C1)S(=O)(=O)C)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OTVAEFIXJLOWRX-NXEZZACHSA-N | CAS Common Chemistry |
| Melting Point | 165.3 °C | CAS Common Chemistry |
| Name | Thiamphenicol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.19000000000001 Ų | RDKit |
| 107.19 Ų | RDKit | |
| LogP | 1.2446000000000002 | RDKit |
| 1.2446 | RDKit | |
| Molar Refractivity | 80.94320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 355.00479894 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 |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 356.23 g/mol; density = 1.550 g/mL. Edit any field — others recompute live.
