1. Introduction of2,1,3-Benzothiadiazole The 2,1,3-Benzothiadiazole, with its CAS NO273-13-2, is a kind of light yellow powder.…
1. Introduction of 2,1,3-Benzothiadiazole
The 2,1,3-Benzothiadiazole, with its CAS NO 273-13-2, is a kind of light yellow powder. It has synonyms of 2-Thia-1,3-diaza-2H-isoindene;3,4-Benzo-1,2,5-thiadiazole;Benzisothiadiazole;Benzo[1,2,5]thiadiazole;NSC43636 and NSC 679. 2,1,3-Benzothiadiazole should be stored in shady and cool warehouse.
2. Properties of 2,1,3-Benzothiadiazole
(1) XLogP3 2 (2) H-Bond Acceptor 3 (3) Exact Mass 136.009519
(4) MonoIsotopic Mass 136.009519 (5) Topological Polar Surface Area 54
(6) Heavy Atom Count 9 (7) Complexity 95.2 (8) Covalently-Bonded Unit Count 1
(9) Feature 3D Acceptor Count 2 (10) Feature 3D Ring Count 2 (11) Conformer Sampling RMSD 0.4
(12) CID Conformer Count 1
3. Structure descriptors of 2,1,3-Benzothiadiazole
IUPAC Name: 2,1,3-benzothiadiazole
InChI: InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
InChIKey: PDQRQJVPEFGVRK-UHFFFAOYSA-N
Canonical SMILES : C1=CC2=NSN=C2C=C1
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