2-Isothiochroman-4-one - CAS 4426-76-0

Name: 2-Isothiochroman-4-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB025556
Product Name:	2-Isothiochroman-4-one
CAS:	4426-76-0
Synonyms:	1H-2-benzothiopyran-4-one; 1H-isothiochromen-4-one

Technical Data

Patents

Computed Properties

IUPAC Name:	1H-isothiochromen-4-one
Description:	2-Isothiochroman-4-one (CAS# 4426-76-0) is a cyclic sulfide that is used as a reagent to synthesize a number of heterocyclic ring-constrainednorepinephrine reuptake inhibitors.
Molecular Weight:	164.22
Molecular Formula:	C9H8OS
Canonical SMILES:	C1C2=CC=CC=C2C(=O)CS1
InChI:	InChI=1S/C9H8OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChI Key:	WXGFRIMZEZRKFH-UHFFFAOYSA-N
Boiling Point:	315.1 °C at 760 mmHg
Density:	1.241 g/cm³
Appearance:	Cream crystalline powder
MDL:	MFCD00051672
LogP:	2.11610

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

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Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.02958605
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.02958605
Rotatable Bond Count:	0
Topological Polar Surface Area:	42.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9