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86044-90-8 | 1,2,3-Benzodithiazol-1-ium, 4,6-bis(1,1-dimethylethyl)-, chloride
CAS No: 86044-90-8 Catalog No: AG004PF6 MDL No:
Product Description
Catalog Number:
AG004PF6
Chemical Name:
1,2,3-Benzodithiazol-1-ium, 4,6-bis(1,1-dimethylethyl)-, chloride
CAS Number:
86044-90-8
Molecular Formula:
C14H20ClNS2
Molecular Weight:
301.8983
IUPAC Name:
4,6-ditert-butyl-1,2,3-benzodithiazol-1-ium;chloride
InChI:
InChI=1S/C14H20NS2.ClH/c1-13(2,3)9-7-10(14(4,5)6)12-11(8-9)16-17-15-12;/h7-8H,1-6H3;1H/q+1;/p-1
InChI Key:
WCCYPRRWGOLSLY-UHFFFAOYSA-M
SMILES:
CC(c1cc2[s+]snc2c(c1)C(C)(C)C)(C)C.[Cl-]
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.073g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.891g/mol
Monoisotopic Mass:
301.073g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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