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831225-16-2 | Benzothiazole, 2-[(2S,3R,5R)-2,5-dimethyl-1-oxaspiro[2.5]oct-2-yl]-
CAS No: 831225-16-2 Catalog No: AG005127 MDL No:
Product Description
Catalog Number:
AG005127
Chemical Name:
Benzothiazole, 2-[(2S,3R,5R)-2,5-dimethyl-1-oxaspiro[2.5]oct-2-yl]-
CAS Number:
831225-16-2
Molecular Formula:
C16H19NOS
Molecular Weight:
273.3932
IUPAC Name:
2-[(2S,3R,5R)-2,5-dimethyl-1-oxaspiro[2.5]octan-2-yl]-1,3-benzothiazole
InChI:
InChI=1S/C16H19NOS/c1-11-6-5-9-16(10-11)15(2,18-16)14-17-12-7-3-4-8-13(12)19-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3/t11-,15-,16-/m1/s1
InChI Key:
YIDOORDDPXWKLU-HFBAOOFYSA-N
SMILES:
C[C@@H]1CCC[C@]2(C1)O[C@]2(C)c1nc2c(s1)cccc2
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
273.119g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.394g/mol
Monoisotopic Mass:
273.119g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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