(S)-4-Hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide - ≥97% , CAS No.154127-42-1

CAS: 154127-42-1 Cat. No.: S587399 Molecular Weight: 356.44 EC Number: 807-123-6 PubChem CID: 15225314

GRADE & PURITY ≥97%

Synonyms

AS-52365 | 2H-Thieno(3,2-E)-1,2-thiazine-6-sulfonamide, 3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-, 1,1-dioxide, (4S)- | 2H-Thieno(3,2-E)-1,2-thiazine-6-sulfonamide, 3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-, 1,1-dioxide, (S)- | J-502439 | S-3,4-Dihydro-

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-52365 | 2H-Thieno(3, 2-E)-1, 2-thiazine-6-sulfonamide, 3, 4-dihydro-4-hydroxy-2-(3-methoxypropyl)-, 1, 1-dioxide, (4S)- | 2H-Thieno(3, 2-E)-1, 2-thiazine-6-sulfonamide, 3, 4-dihydro-4-hydroxy-2-(3-methoxypropyl)-, 1, 1-dioxide, (S)- | J-502439 | S-3, 4-Dihydro-

Specifications & Purity

≥97%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767793
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767793
• Canonical Smiles: COCCCN1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
• IUPAC Name: (4S)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
• InChIKey: UHIWBQIWXWWDKT-MRVPVSSYSA-N
• INCHI: 1S/C10H16N2O6S3/c1-18-4-2-3-12-6-8(13)7-5-9(20(11,14)15)19-10(7)21(12,16)17/h5,8,13H,2-4,6H2,1H3,(H2,11,14,15)/t8-/m1/s1
• Isomeric SMILES: COCCCN1C[C@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
• PubChem CID: 15225314
• Molecular Weight: 356.44

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 1,2-thiazines Heteroaromatic compounds Aminosulfonyl compounds Secondary alcohols Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienothiazine - 2,3,5-trisubstituted thiophene - Ortho-thiazine - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Thiophene - Organosulfonic acid or derivatives - Sulfonyl - Secondary alcohol - Dialkyl ether - Ether - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - 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: DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): 112-115ºC
• Molecular Weight: 356.400 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 356.017 Da
• Monoisotopic Mass: 356.017 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 567.000
• 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