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1545047-60-6 | 2,3,4,5-tetrahydro-1,5-benzothiazepine-1,1-dione
CAS No: 1545047-60-6 Catalog No: AG01BCQM MDL No:MFCD28606236
Product Description
Catalog Number:
AG01BCQM
Chemical Name:
2,3,4,5-tetrahydro-1,5-benzothiazepine-1,1-dione
CAS Number:
1545047-60-6
Molecular Formula:
C9H11NO2S
Molecular Weight:
197.2541
MDL Number:
MFCD28606236
IUPAC Name:
2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
InChI:
InChI=1S/C9H11NO2S/c11-13(12)7-3-6-10-8-4-1-2-5-9(8)13/h1-2,4-5,10H,3,6-7H2
InChI Key:
QAWBVAQXGNMILL-UHFFFAOYSA-N
SMILES:
O=S1(=O)CCCNc2c1cccc2
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.051g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.252g/mol
Monoisotopic Mass:
197.051g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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