Thiol-Modifier C6 S-S - ≥95% , CAS No.148254-21-1

CAS: 148254-21-1 Cat. No.: T978917 Molecular Weight: 769.05

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)N(C(C)C)P(OCCCCCCSSCCCCCCOC(C1=CC=CC=C1)(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)OCCC#N
• IUPAC Name: 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• InChIKey: VEONRKLBSGQZRU-UHFFFAOYSA-N
• INCHI: 1S/C42H61N2O5PS2/c1-35(2)44(36(3)4)50(49-32-18-29-43)48-31-15-8-10-17-34-52-51-33-16-9-7-14-30-47-42(37-19-12-11-13-20-37,38-21-25-40(45-5)26-22-38)39-23-27-41(46-6)28-24-39/h11-13,19-28,35-36H,7-10,14-18,30-34H2,1-6H3
• Isomeric SMILES: CC(C)N(C(C)C)P(OCCCCCCSSCCCCCCOC(C1=CC=CC=C1)(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)OCCC#N
• Molecular Weight: 769.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Benzylethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Dialkyldisulfides Sulfenyl compounds Nitriles Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenyl compound - Benzylether - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Dialkyldisulfide - Organic disulfide - Dialkyl ether - Ether - Carbonitrile - Nitrile - Sulfenyl compound - Organic oxygen compound - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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: 769.100 g/mol
• XLogP3: 9.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 28
• Exact Mass: 768.376 Da
• Monoisotopic Mass: 768.376 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 901.000
• 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