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Molecule
(±)-Chlormezanone
CAS: 80-77-3 · C11H12ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-77-3
- Molecular Formula
- C11H12ClNO3S
- Molecular Mass
- 273.74 g/mol
Identifiers
CAS Registry Number
80-77-3
SMILES
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1
InChI Key
WEQAYVWKMWHEJO-UHFFFAOYSA-N
InChI
InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3
Names and Synonyms
- (±)-Chlormezanone Common Name
- 4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide Synonym
- 4H-1,3-Thiazin-4-one, 2-(p-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide Synonym
- Chlormethazone Synonym
- 2-(4-Chlorophenyl)-3-methyl-4-metathiazanone-1,1-dioxide Synonym
- 2-(p-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide Synonym
- 2-(p-Chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide Synonym
- Phenarol Synonym
- Trancopal Synonym
- Chlormethazanone Synonym
- Chlormezanone Synonym
- 2-(p-Chlorophenyl)-3-methyl-1,3-perhydrothiazin-4-one 1,1-dioxide Synonym
- Mio-Sed Synonym
- Tanafol Synonym
- Fenarol Synonym
- Rilansyl Synonym
- Rilaquil Synonym
- Rilassol Synonym
- Muskel Trancopal Synonym
- (±)-Chlormezanone Synonym
- dl-Chlormezanone Synonym
- (±)-Fenarol Synonym
- Supotran Synonym
- Suprotran Synonym
- Rilasol Synonym
- Dichloromezanone Synonym
- Lobak Synonym
- Trancote Synonym
- Banabin-Sintyal Synonym
- Rexan Synonym
- Alinam Synonym
- Transanate Synonym
- NSC 169108 Synonym
- 2-(4-Chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one Synonym
- 2-(4-Chlorophenyl)-3-methyl-1λ6,3-thiazinane-1,1,4-trione Synonym
- 2-(4-Chlorophenyl)-3-methyl-1,3-thiazinan-4-one1,1-dioxide Synonym
- 2-(4-Chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.74 g/mol | CAS Common Chemistry |
| 273.741 g/mol | RDKit | |
| 273.731 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C)C(C2=CC=C(Cl)C=C2)S(=O)(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEQAYVWKMWHEJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116.2-118.2 °C | CAS Common Chemistry |
| Name | (±)-Chlormezanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| LogP | 1.6155000000000002 | RDKit |
| 1.6155 | RDKit | |
| Molar Refractivity | 65.36680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 273.022641924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 273.74 g/mol. Edit any field — others recompute live.
