Dimethyl sulfone - Standard for quantitative NMR , CAS No.67-71-0

CAS: 67-71-0 Cat. No.: D109387 Formula: C₂H₆O₂S Molecular Weight: 94.13 Beilstein Registry Number: 1737717 EC Number: 200-665-9

GRADE & PURITY Standard for quantitative NMR

Synonyms

DTXSID4043937 | METHYL SULFONYL METHANE | D70240 | F0001-1776 | FT-0625160 | methyl sulphone | DB14090 | DMSO2 | dimethylsulphone | Lignisul MSM | EN300-79559 | Methylsulfonylmethane | MYTHYLSULFONYLMETHANE (MSM) [VANDF] | BDBM50026473 | CCG-214558 | DIME

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID4043937 | METHYL SULFONYL METHANE | D70240 | F0001-1776 | FT-0625160 | methyl sulphone | DB14090 | DMSO2 | dimethylsulphone | Lignisul MSM | EN300-79559 | Methylsulfonylmethane | MYTHYLSULFONYLMETHANE (MSM) [VANDF] | BDBM50026473 | CCG-214558 | DIME

Specifications & Purity

Standard for quantitative NMR

Storage

Room temperature

Shipped In

Normal

Grade

Standard for quantitative NMR

Names and Identifiers

Pubchem Sid

528769709

Canonical Smiles

CS(=O)(=O)C

IUPAC Name

methylsulfonylmethane

InChIKey

HHVIBTZHLRERCL-UHFFFAOYSA-N

INCHI

1S/C2H6O2S/c1-5(2,3)4/h1-2H3

Isomeric SMILES

CS(=O)(=O)C

WGK Germany

1

RTECS

PB2785000

Molecular Weight

94.13

Beilstein

1737717

Reaxy-Rn

1737717

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737717&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfonyls
• Subclass: Sulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
• External Descriptors: a sulfone

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

Associated Targets(Human)

CHAT Tchem Choline acetylase (63 Activities)

Discover Target: CHAT

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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MM418 (2 Activities)

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MM96L (154 Activities)

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CI80-13S cell line (2 Activities)

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HeLa (62764 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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Associated Targets(non-human)

B16 (5829 Activities)

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Cereblon isoform 4 (52 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4226
• Flash Point(°F): 289.4℉
• Flash Point(°C): 143℃
• Boil Point(°C): 238°C
• Melt Point(°C): 109°C
• Molecular Weight: 94.140 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 94.0089 Da
• Monoisotopic Mass: 94.0089 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 85.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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