Benzothiophene 1,1-Dioxide - CAS 825-44-5

Catalog:	BB036851
Product Name:	Benzothiophene 1,1-Dioxide
CAS:	825-44-5
Synonyms:	1-benzothiophene 1,1-dioxide; 1-benzothiophene 1,1-dioxide

Technical Data

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Computed Properties

IUPAC Name:	1-benzothiophene 1,1-dioxide
Description:	Benzothiophene 1,1-Dioxide (CAS# 825-44-5) is a useful research chemical.
Molecular Weight:	166.20
Molecular Formula:	C8H6O2S
Canonical SMILES:	C1=CC=C2C(=C1)C=CS2(=O)=O
InChI:	InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
InChI Key:	FRJNKYGTHPUSJR-UHFFFAOYSA-N
Boiling Point:	371.1 °C at 760 mmHg
Density:	1.403 g/cm³
MDL:	MFCD00052178
LogP:	2.52540

Publication Number	Title	Priority Date
CN-113264900-A	Preparation method and medical application of benzisothiazole and benzothiophene	20210607
CN-112430228-A	Chiral 2, 3-dihydrobenzo [ b ] thiophene 1, 1-dioxide, derivative and preparation method	20201125
CN-112430228-B	Chiral 2, 3-dihydrobenzo [ b ] thiophene 1, 1-dioxide, derivative and preparation method	20201125
CN-111606924-A	Chiral thiopyranoindolophenylthiolsulfone derivatives and preparation method thereof	20200603
EP-3875151-A1	Alpha-methyl-substituted diazabicyclo [4.3.1] decane derivates for treatment of psychiatric disorders	20200302

PMID	Publication Date	Title	Journal
21819048	20110831	In situ preparation of highly fluorescent dyes upon photoirradiation	Journal of the American Chemical Society
20449150	20090921	Facile C-S, S-H, and S-S bond cleavage using a nickel(0) NHC complex	Dalton transactions (Cambridge, England : 2003)
18554907	20080715	Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase	Bioorganic & medicinal chemistry letters
18092791	20080117	A computational study of the formation and dimerization of benzothiet-2-one	Organic letters
17091345	20070801	Selectivity among organic sulfur compounds in one- and two-liquid-phase cultures of Rhodococcus sp. strain JVH1	Biodegradation

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Related Functional Groups

Benzofuran/Benzothiophene

[1450835-21-8]
(6-Chlorobenzo[b]thiophen-2-yl)boronic acid
[4506-71-2]
Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
[28418-88-4]
3-Iodophthalic anhydride
[926257-36-5]
4-Bromo-3-chloro-1-benzothiophene-2-carboxylic acid
[2649788-75-8]
tert-butyl N-(4-bromo-3-cyano-benzothiophen-2-yl)carbamate
[16587-47-6]
6-Methylbenzo[b]thiophene

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P310, P302+P352, P321, P330, P333+P313, P363, P405, and P501
Signal Word:	Danger

Complexity:	271
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.00885060
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	166.00885060
Rotatable Bond Count:	0
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9