3-(Hydroxymethyl)-1lambda6-thiane-1,1-dione - ≥98% , CAS No.1243250-12-5

CAS: 1243250-12-5 Cat. No.: H1017560 Formula: C₆H₁₂O₃S Peso molecolare: 164.22 Numero EC: 848-927-7 PubChem CID: 51000341

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1CC(CS(=O)(=O)C1)CO

IUPAC Name

(1,1-dioxothian-3-yl)methanol

InChIKey

MSVZGMLAPLYHOQ-UHFFFAOYSA-N

INCHI

1S/C6H12O3S/c7-4-6-2-1-3-10(8,9)5-6/h6-7H,1-5H2

Isomeri SMILES

C1CC(CS(=O)(=O)C1)CO

PubChem CID

51000341

Peso molecolare

164.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianes
• Alternative Parents: Sulfones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiane - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 164.220 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.051 Da
• Monoisotopic Mass: 164.051 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1