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9H-Thioxanthene-4-carboxaldehyde， 1-[[2-(diethylamino)ethyl]amino]-9-oxo- - ≥95%, high purity , CAS No.3613-13-6
Basic Description
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiochromenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Thiochromenes
Alternative Parents
1-benzothiopyrans Secondary alkylarylamines Aryl-aldehydes Benzenoids Vinylogous amides Heteroaromatic compounds Trialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Thiochromene - Benzothiopyran - 1-benzothiopyran - Secondary aliphatic/aromatic amine - Aryl-aldehyde - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aldehyde - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that a sulfur atom replaces the oxygen atom.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
INCHI
InChI=1S/C20H22N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKey
DRILSYDEPQSKEK-UHFFFAOYSA-N
Smiles
CCN(CC)CCNC1=C2C(=C(C=C1)C=O)SC3=CC=CC=C3C2=O
Isomeric SMILES
CCN(CC)CCNC1=C2C(=C(C=C1)C=O)SC3=CC=CC=C3C2=O
Molecular Weight
354.4659
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
557.1±50.0°C(Predicted)
Melt Point(°C)
119.4-120.6 °C
Molecular Weight
354.500 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
7
Exact Mass
354.14 Da
Monoisotopic Mass
354.14 Da
Topological Polar Surface Area
74.700 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
469.000
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
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