CAS 701-57-5 | 4-Nitrothioanisole | CAS Number 701-57-5

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701-57-5 | 4-Nitrothioanisole

CAS No: 701-57-5 Catalog No: AG003LWS MDL No:MFCD00010868

Product Description

Catalog Number:

AG003LWS

Chemical Name:

4-Nitrothioanisole

CAS Number:

701-57-5

Molecular Formula:

C7H7NO2S

Molecular Weight:

169.2010

MDL Number:

MFCD00010868

IUPAC Name:

1-methylsulfanyl-4-nitrobenzene

InChI:

InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

InChI Key:

NEZGPRYOJVPJKL-UHFFFAOYSA-N

SMILES:

CSc1ccc(cc1)[N+](=O)[O-]

Properties

Complexity:

138

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

169.02g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

169.198g/mol

Monoisotopic Mass:

169.02g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

71.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
Unsymmetric aryl-alkyl disulfide growth inhibitors of methicillin-resistant Staphylococcus aureus and Bacillus anthracis.	Bioorganic & medicinal chemistry 20080701
Kinetic studies on the oxidation of aryl methyl sulfides and sulfoxides by dimethyldioxirane; absolute rate constants and activation parameters for 4-nitrophenyl methyl sulfide and sulfoxide.	Organic & biomolecular chemistry 20080221
Borate-catalyzed reactions of hydrogen peroxide: kinetics and mechanism of the oxidation of organic sulfides by peroxoborates.	Chemistry (Weinheim an der Bergstrasse, Germany) 20050606