3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1lambda~6~,4-benzothiazine-1,1(4H)-dione
Basic information
- CAS
477868-97-6- Standard SMILES
O=S1(=O)C=C(SCc2c(F)cccc2Cl)Nc2ccccc21- InChIKey
GTLGGCKHNSRRRC-UHFFFAOYSA-N- Molecular formula
- C15H11ClFNO2S2
- Average molar mass
- 355.8 g/mol
Names & identifiers
- Preferred name
- 3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1lambda~6~,4-benzothiazine-1,1(4H)-dione
- IUPAC
- 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1λ6,4-benzothiazine 1,1-dioxide
- English name
- 3-[(2-Chloro-6-fluorobenzyl)sulfanyl]-1lambda6,4-benzothiazine-1,1(4H)-dione
- Molecular formula
- C15H11ClFNO2S2
- Molecular weight
- 355.83
Names & synonyms
477868-97-63-[(2-chloro-6-fluorobenzyl)sulfanyl]-1lambda~6~,4-benzothiazine-1,1(4H)-dione3-((2-Chloro-6-fluorobenzyl)thio)-4H-benzo[b][1,4]thiazine 1,1-dioxide3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4H-1lambda6,4-benzothiazine-1,1-dioneBionet1_003431HMS578H13AKOS0050833891P-369S3-[(2-Chloro-6-fluorobenzyl)sulfanyl]-1lambda6,4-benzothiazine-1,1(4H)-dione4H-1,4-Benzothiazine, 3-[[(2-chloro-6-fluorophenyl)methyl]thio]-, 1,1-dioxide
Database identifiers
- CAS
477868-97-6
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 79.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Boiling point
- 519.8 · 519.8±50.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- -5.67 · -5.67±0.40(Predicted)
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