(S)-6-Chloro-4-hydroxy-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine 1,1-Dioxide - ≥98%(HPLC)(T) , CAS No.160982-16-1

CAS: 160982-16-1 Cat. No.: S161148 Molecular Weight: 239.69 PubChem CID: 11746721

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

AKOS015897319 | C2832 | DTXSID50471786 | MFCD09033311 | SCHEMBL3041948 | (S)-3,4-DIHYDRO-6-CHLORO-4-HYDROXY-2H-T | (4-S)-6-chloro-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazin-4-ol 1,1-dioxide | (S)-6-Chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda*6*-thieno[3,2-e

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015897319 | C2832 | DTXSID50471786 | MFCD09033311 | SCHEMBL3041948 | (S)-3, 4-DIHYDRO-6-CHLORO-4-HYDROXY-2H-T | (4-S)-6-chloro-3, 4-dihydro-2H-thieno[3, 2-e][1, 2]thiazin-4-ol 1, 1-dioxide | (S)-6-Chloro-1, 1-dioxo-1, 2, 3, 4-tetrahydro-1lambda*6*-thieno[3, 2-e

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488197703
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197703
• Canonical Smiles: C1C(C2=C(SC(=C2)Cl)S(=O)(=O)N1)O
• IUPAC Name: (4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thieno[3,2-e]thiazin-4-ol
• InChIKey: OFJGKGNJDCLNPM-SCSAIBSYSA-N
• INCHI: 1S/C6H6ClNO3S2/c7-5-1-3-4(9)2-8-13(10,11)6(3)12-5/h1,4,8-9H,2H2/t4-/m1/s1
• Isomeric SMILES: C1[C@H](C2=C(SC(=C2)Cl)S(=O)(=O)N1)O
• PubChem CID: 11746721
• Molecular Weight: 239.69
• Reaxy-Rn: 13565602

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienothiazines
• Alternative Parents: 2,3,5-trisubstituted thiophenes Organosulfonamides Aryl chlorides 1,2-thiazines Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienothiazine - 2,3,5-trisubstituted thiophene - Ortho-thiazine - Aryl chloride - Aryl halide - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Thiophene - Organosulfonic acid or derivatives - Secondary alcohol - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Specific Rotation[α]: -5° (C=1,MeOH)
• Melt Point(°C): 130 °C
• Molecular Weight: 239.700 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 238.948 Da
• Monoisotopic Mass: 238.948 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1