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88217-85-0 | 1,2-Benzisothiazole-3(2H)-thione, 2-(1-methyl-2-phenoxyethyl)-
CAS No: 88217-85-0 Catalog No: AG004BEB MDL No:
Product Description
Catalog Number:
AG004BEB
Chemical Name:
1,2-Benzisothiazole-3(2H)-thione, 2-(1-methyl-2-phenoxyethyl)-
CAS Number:
88217-85-0
Molecular Formula:
C16H15NOS2
Molecular Weight:
301.4264
IUPAC Name:
2-(1-phenoxypropan-2-yl)-1,2-benzothiazole-3-thione
InChI:
InChI=1S/C16H15NOS2/c1-12(11-18-13-7-3-2-4-8-13)17-16(19)14-9-5-6-10-15(14)20-17/h2-10,12H,11H2,1H3
InChI Key:
LVHHHAXKEBTGGC-UHFFFAOYSA-N
SMILES:
CC(n1sc2c(c1=S)cccc2)COc1ccccc1
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.06g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.422g/mol
Monoisotopic Mass:
301.06g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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