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139021-60-6 | 5H-2,5-Methano-1,2-benzothiazepine, 1,1-dioxide
CAS No: 139021-60-6 Catalog No: AG001A1T MDL No:
Product Description
Catalog Number:
AG001A1T
Chemical Name:
5H-2,5-Methano-1,2-benzothiazepine, 1,1-dioxide
CAS Number:
139021-60-6
Molecular Formula:
C10H9NO2S
Molecular Weight:
207.2490
IUPAC Name:
8λ6-thia-9-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene 8,8-dioxide
InChI:
InChI=1S/C10H9NO2S/c12-14(13)10-4-2-1-3-9(10)8-5-6-11(14)7-8/h1-6,8H,7H2
InChI Key:
QSFPNPIBTDKELG-UHFFFAOYSA-N
SMILES:
O=S1(=O)N2C=CC(C2)c2c1cccc2
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.035g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.247g/mol
Monoisotopic Mass:
207.035g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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