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88217-79-2 | 1,2-Benzisothiazole-3(2H)-thione, 2-(3-phenylpropyl)-
CAS No: 88217-79-2 Catalog No: AG008BCB MDL No:
Product Description
Catalog Number:
AG008BCB
Chemical Name:
1,2-Benzisothiazole-3(2H)-thione, 2-(3-phenylpropyl)-
CAS Number:
88217-79-2
Molecular Formula:
C16H15NS2
Molecular Weight:
285.4270
IUPAC Name:
2-(3-phenylpropyl)-1,2-benzothiazole-3-thione
InChI:
InChI=1S/C16H15NS2/c18-16-14-10-4-5-11-15(14)19-17(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2
InChI Key:
PDPAUQZIPXTWMF-UHFFFAOYSA-N
SMILES:
S=c1n(CCCc2ccccc2)sc2c1cccc2
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.065g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.423g/mol
Monoisotopic Mass:
285.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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