(R)-4-Phenyloxazolidine-2-thione - ≥98% , CAS No.171877-37-5

CAS: 171877-37-5 Cat. No.: R131929 Molecular Weight: 179.24 PubChem CID: 10845078

GRADE & PURITY ≥98%

Synonyms

2-Oxazolidinethione,4-phenyl-, (4R)- | E78118 | A881906 | DTXSID10445660 | AS-78090 | (R)-4-Phenyl-1,3-oxazolidine-2-thione | WGA87737 | (4R)-4-phenyl-1,3-oxazolidine-2-thione | AMY36758 | (R)-4-Phenyloxazolidine-2-thione | MFCD06658220 | (R)-4-Phenyloxaz

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Oxazolidinethione, 4-phenyl-, (4R)- | E78118 | A881906 | DTXSID10445660 | AS-78090 | (R)-4-Phenyl-1, 3-oxazolidine-2-thione | WGA87737 | (4R)-4-phenyl-1, 3-oxazolidine-2-thione | AMY36758 | (R)-4-Phenyloxazolidine-2-thione | MFCD06658220 | (R)-4-Phenyloxaz

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765638
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765638
• Canonical Smiles: C1C(NC(=S)O1)C2=CC=CC=C2
• IUPAC Name: (4R)-4-phenyl-1,3-oxazolidine-2-thione
• InChIKey: LVIJIGQKFDZTNC-QMMMGPOBSA-N
• INCHI: 1S/C9H9NOS/c12-9-10-8(6-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,12)/t8-/m0/s1
• Isomeric SMILES: C1[C@H](NC(=S)O1)C2=CC=CC=C2
• WGK Germany: 3
• PubChem CID: 10845078
• Molecular Weight: 179.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thiocarbamic acid esters Oxazolidines Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Thiocarbamic acid ester - Oxazolidine - Thiocarbamic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Sensitivity: Air sensitive
• Specific Rotation[α]: [α]/D -75±5°, c = 0.2 in chloroform
• Molecular Weight: 179.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.04 Da
• Monoisotopic Mass: 179.04 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 177.000
• 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