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125664-95-1 | 1-Propanone, 1-[(3aS,6R,7aR)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]-
CAS No: 125664-95-1 Catalog No: AG000OBI MDL No:MFCD00269689
Product Description
Catalog Number:
AG000OBI
Chemical Name:
1-Propanone, 1-[(3aS,6R,7aR)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]-
CAS Number:
125664-95-1
Molecular Formula:
C13H21NO3S
Molecular Weight:
271.3757
MDL Number:
MFCD00269689
IUPAC Name:
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
InChI:
InChI=1S/C13H21NO3S/c1-4-11(15)14-10-7-9-5-6-13(10,12(9,2)3)8-18(14,16)17/h9-10H,4-8H2,1-3H3/t9-,10-,13-/m1/s1
InChI Key:
JEMOGQYNLSWGPL-GIPNMCIBSA-N
SMILES:
CCC(=O)N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
271.124g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.375g/mol
Monoisotopic Mass:
271.124g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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