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88217-84-9 | 1,2-Benzisothiazole-3(2H)-thione, 2-(1-methyl-3-phenylpropyl)-
CAS No: 88217-84-9 Catalog No: AG004DH6 MDL No:
Product Description
Catalog Number:
AG004DH6
Chemical Name:
1,2-Benzisothiazole-3(2H)-thione, 2-(1-methyl-3-phenylpropyl)-
CAS Number:
88217-84-9
Molecular Formula:
C17H17NS2
Molecular Weight:
299.4536
IUPAC Name:
2-(4-phenylbutan-2-yl)-1,2-benzothiazole-3-thione
InChI:
InChI=1S/C17H17NS2/c1-13(11-12-14-7-3-2-4-8-14)18-17(19)15-9-5-6-10-16(15)20-18/h2-10,13H,11-12H2,1H3
InChI Key:
VQKVOUJPILFOAE-UHFFFAOYSA-N
SMILES:
CC(n1sc2c(c1=S)cccc2)CCc1ccccc1
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.08g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.45g/mol
Monoisotopic Mass:
299.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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