3H-Benzo[c][1,2]dithiol-3-one - CAS 1677-27-6

Catalog:	BB012413
Product Name:	3H-Benzo[c][1,2]dithiol-3-one
CAS:	1677-27-6
Synonyms:	1,2-benzodithiol-3-one; 1,2-benzodithiol-3-one

Technical Data

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Computed Properties

IUPAC Name:	1,2-benzodithiol-3-one
Description:	3H-Benzo[c][1,2]dithiol-3-one (CAS# 1677-27-6 ) is a useful research chemical.
Molecular Weight:	168.24
Molecular Formula:	C7H4OS2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)SS2
InChI:	InChI=1S/C7H4OS2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H
InChI Key:	GZTYTTPPCAXUHB-UHFFFAOYSA-N
Appearance:	Yellow crystalline
MDL:	MFCD00134412
LogP:	2.32300

Publication Number	Title	Priority Date
WO-2021177438-A1	Antibody-drug conjugate including novel cyclic dinucleotide derivative	20200306
CN-110950836-A	Preparation method of benzodithiol heterocyclic alkene skeleton compound	20191213
WO-2021039935-A1	Nucleic acid compound manufacturing method and nucleic acid compound	20190829
WO-2021013234-A1	Cyclic dinucleotides as sting agonists	20190725
WO-2020229982-A1	Antibody drug conjugates	20190510

PMID	Publication Date	Title	Journal
20204198	20100321	Thiol-dependent DNA cleavage by aminomethylated Beaucage's reagent	Organic & biomolecular chemistry
19319857	20090301	Solid-supported reagents for synthesis of nucleoside monothiophosphates, dithiodiphosphates, and trithiotriphosphates	Current protocols in nucleic acid chemistry
18068362	20080515	Possible chemical mechanisms underlying the antitumor activity of S-deoxyleinamycin	Bioorganic & medicinal chemistry letters
16095328	20050819	Substituent effects on the reactivity of benzo-1,2-dithiolan-3-one 1-oxides and their possible application to the synthesis of DNA-targeting drugs	The Journal of organic chemistry

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Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.97035709
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	167.97035709
Rotatable Bond Count:	0
Topological Polar Surface Area:	67.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2