Name: 3,4-dihydro-2H-1,4-benzothiazepin-5-one - ≥97% , CAS No.14944-00-4
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Benzothiazepines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazepines
Alternative Parents	Alkylarylthioethers Vinylogous thioesters Benzenoids Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzothiazepine - Aryl thioether - Alkylarylthioether - Benzenoid - Vinylogous thioester - Carboxamide group - Lactam - Secondary carboxylic acid amide - Thioether - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
External Descriptors	Not available
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	179.240 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	179.04 Da
Monoisotopic Mass	179.04 Da
Topological Polar Surface Area	54.400 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	183.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	C1CSC2=CC=CC=C2C(=O)N1
IUPAC Name	3,4-dihydro-2H-1,4-benzothiazepin-5-one
InChIKey	FSBGEQZKWJSKIW-UHFFFAOYSA-N
INCHI	1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
Isómeros SMILES	C1CSC2=CC=CC=C2C(=O)N1
CAS alternativo	14944-00-4
PubChem CID	5227098
Peso molecular	179.24

3,4-dihydro-2H-1,4-benzothiazepin-5-one - ≥97% , CAS No.14944-00-4

Specifications