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88217-92-9 | 1,2-Benzisothiazole-3(2H)-thione, 2-[(4-methoxyphenyl)methyl]-
CAS No: 88217-92-9 Catalog No: AG004BE9 MDL No:
Product Description
Catalog Number:
AG004BE9
Chemical Name:
1,2-Benzisothiazole-3(2H)-thione, 2-[(4-methoxyphenyl)methyl]-
CAS Number:
88217-92-9
Molecular Formula:
C15H13NOS2
Molecular Weight:
287.3998
IUPAC Name:
2-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-3-thione
InChI:
InChI=1S/C15H13NOS2/c1-17-12-8-6-11(7-9-12)10-16-15(18)13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3
InChI Key:
UOQUSWPZWVWWFW-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Cn1sc2c(c1=S)cccc2
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.044g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.395g/mol
Monoisotopic Mass:
287.044g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
69.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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