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88217-74-7 | 1,2-Benzisothiazole-3(2H)-thione, 2-[(3,4-dimethoxyphenyl)methyl]-
CAS No: 88217-74-7 Catalog No: AG008BCC MDL No:
Product Description
Catalog Number:
AG008BCC
Chemical Name:
1,2-Benzisothiazole-3(2H)-thione, 2-[(3,4-dimethoxyphenyl)methyl]-
CAS Number:
88217-74-7
Molecular Formula:
C16H15NO2S2
Molecular Weight:
317.4258
IUPAC Name:
2-[(3,4-dimethoxyphenyl)methyl]-1,2-benzothiazole-3-thione
InChI:
InChI=1S/C16H15NO2S2/c1-18-13-8-7-11(9-14(13)19-2)10-17-16(20)12-5-3-4-6-15(12)21-17/h3-9H,10H2,1-2H3
InChI Key:
VTKADKFAVCJAON-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OC)Cn1sc2c(c1=S)cccc2
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.054g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.421g/mol
Monoisotopic Mass:
317.054g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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