Dibenzyl sulfide - ≥99% , CAS No.538-74-9

CAS: 538-74-9 Cat. No.: D100593 Formula: C₁₄H₁₄S Molecular Weight: 214.33 Beilstein Registry Number: 1911157 EC Number: 208-703-6

GRADE & PURITY ≥99%

Synonyms

DTXSID6024599 | Benzene,1'-[thiobis(methylene)]bis- | DTXCID704599 | EINECS 208-703-6 | CAS-538-74-9 | Dibenzyl thioether | FT-0624646 | SULFIDE,DIBENZYL | Sulfide, dibenzyl | Sulfide, dibenzyl- | UNII-Q08048624M | B0440 | Dibenzyl sulphide | AI3-00842 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Sulfur K-edge XANES spectra of dibenzyl sulfide has been measured. Adsorption modes of dibenzyl disulphide on bare and iron-coated silver in 0.5M HCl was studied by surface-enhanced Raman scattering (SERS) spectroscopy. Dibenzyl sulfide undergoes oxidation to dibenzyl sulfoxide by SiO2-HNO3/KBr.

Specifications

Synonyms

DTXSID6024599 | Benzene,1'-[thiobis(methylene)]bis- | DTXCID704599 | EINECS 208-703-6 | CAS-538-74-9 | Dibenzyl thioether | FT-0624646 | SULFIDE,DIBENZYL | Sulfide, dibenzyl | Sulfide, dibenzyl- | UNII-Q08048624M | B0440 | Dibenzyl sulphide | AI3-00842 |

Specifications & Purity

≥99%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

Pubchem Sid

508812279

Canonical Smiles

C1=CC=C(C=C1)CSCC2=CC=CC=C2

IUPAC Name

benzylsulfanylmethylbenzene

InChIKey

LUFPJJNWMYZRQE-UHFFFAOYSA-N

INCHI

1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2

Isomeric SMILES

C1=CC=C(C=C1)CSCC2=CC=CC=C2

WGK Germany

2

RTECS

DC0512500

UN Number

3335

Molecular Weight

214.33

Beilstein

1911157

Reaxy-Rn

1911157

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1911157&ln=

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: Sulfenyl compounds Dialkylthioethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Dialkylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic 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

Associated Targets(Human)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Flash Point(°F): 230°F
• Flash Point(°C): 113 °C
• Boil Point(°C): 131 °C/2mmHg(lit.)
• Melt Point(°C): 49°C
• Molecular Weight: 214.330 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 214.082 Da
• Monoisotopic Mass: 214.082 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 137.000
• 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