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831225-12-8 | Benzothiazole, 2-[(2S,3R,5R)-5-methyl-1-oxaspiro[2.5]oct-2-yl]-
CAS No: 831225-12-8 Catalog No: AG008JOC MDL No:
Product Description
Catalog Number:
AG008JOC
Chemical Name:
Benzothiazole, 2-[(2S,3R,5R)-5-methyl-1-oxaspiro[2.5]oct-2-yl]-
CAS Number:
831225-12-8
Molecular Formula:
C15H17NOS
Molecular Weight:
259.3666
IUPAC Name:
2-[(2S,3R,5R)-5-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-benzothiazole
InChI:
InChI=1S/C15H17NOS/c1-10-5-4-8-15(9-10)13(17-15)14-16-11-6-2-3-7-12(11)18-14/h2-3,6-7,10,13H,4-5,8-9H2,1H3/t10-,13-,15-/m1/s1
InChI Key:
QEHBXJFJCWNSFE-WDBKCZKBSA-N
SMILES:
C[C@@H]1CCC[C@]2(C1)O[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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