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88861-21-6 | Isothiazole, 5-(1,1-dimethylethyl)-2,5-dihydro-2-phenyl-, 1-oxide
CAS No: 88861-21-6 Catalog No: AG008AO8 MDL No:
Product Description
Catalog Number:
AG008AO8
Chemical Name:
Isothiazole, 5-(1,1-dimethylethyl)-2,5-dihydro-2-phenyl-, 1-oxide
CAS Number:
88861-21-6
Molecular Formula:
C13H17NOS
Molecular Weight:
235.3452
IUPAC Name:
5-tert-butyl-2-phenyl-5H-1,2-thiazole 1-oxide
InChI:
InChI=1S/C13H17NOS/c1-13(2,3)12-9-10-14(16(12)15)11-7-5-4-6-8-11/h4-10,12H,1-3H3
InChI Key:
BZSFCBHYIYXBLE-UHFFFAOYSA-N
SMILES:
CC(C1C=CN(S1=O)c1ccccc1)(C)C
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.103g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.345g/mol
Monoisotopic Mass:
235.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
39.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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