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831225-13-9 | Benzothiazole, 2-[(2R,3S,4R)-4-methyl-1-oxaspiro[2.5]oct-2-yl]-
CAS No: 831225-13-9 Catalog No: AG0059T0 MDL No:
Product Description
Catalog Number:
AG0059T0
Chemical Name:
Benzothiazole, 2-[(2R,3S,4R)-4-methyl-1-oxaspiro[2.5]oct-2-yl]-
CAS Number:
831225-13-9
Molecular Formula:
C15H17NOS
Molecular Weight:
259.3666
IUPAC Name:
2-[(2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-benzothiazole
InChI:
InChI=1S/C15H17NOS/c1-10-6-4-5-9-15(10)13(17-15)14-16-11-7-2-3-8-12(11)18-14/h2-3,7-8,10,13H,4-6,9H2,1H3/t10-,13+,15+/m1/s1
InChI Key:
OVCKCNCRWNAVBD-DGFSRKRXSA-N
SMILES:
C[C@@H]1CCCC[C@@]21O[C@H]2c1nc2c(s1)cccc2
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
259.103g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.367g/mol
Monoisotopic Mass:
259.103g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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