Phenyl-1-thio-β-D-glucopyranoside - ≥99% , CAS No.2936-70-1

CAS: 2936-70-1 Cat. No.: P769301 Molecular Weight: 272.32 PubChem CID: 10934592

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)SC2C(C(C(C(O2)CO)O)O)O
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
• InChIKey: OVLYAISOYPJBLU-ZIQFBCGOSA-N
• INCHI: 1S/C12H16O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• PubChem CID: 10934592
• Molecular Weight: 272.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Thioglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Thioglycosides
• Alternative Parents: Aryl thioethers Oxanes Monosaccharides Benzene and substituted derivatives Monothioacetals Secondary alcohols 1,2-diols Sulfenyl compounds Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: S-glycosyl compound - Aryl thioether - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Monothioacetal - Secondary alcohol - 1,2-diol - Polyol - Sulfenyl compound - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
• 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

• Molecular Weight: 272.320 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 272.072 Da
• Monoisotopic Mass: 272.072 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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