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128947-19-3 | 3H-3a,6-Methano-2,1-benzisothiazole, hexahydro-8,8-dimethyl-1-(1-oxopropyl)-, 2,2-dioxide, (3aR,6S,7aS)-
CAS No: 128947-19-3 Catalog No: AG000YOR MDL No:MFCD00269690
Product Description
Catalog Number:
AG000YOR
Chemical Name:
3H-3a,6-Methano-2,1-benzisothiazole, hexahydro-8,8-dimethyl-1-(1-oxopropyl)-, 2,2-dioxide, (3aR,6S,7aS)-
CAS Number:
128947-19-3
Molecular Formula:
C13H21NO3S
Molecular Weight:
271.3757
MDL Number:
MFCD00269690
IUPAC Name:
1-[(1R,5S,7S)-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-/m0/s1
InChI Key:
JEMOGQYNLSWGPL-KWBADKCTSA-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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