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40358-33-6 | 2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPINE
CAS No: 40358-33-6 Catalog No: AG00CJAT MDL No:MFCD06364981
Product Description
Catalog Number:
AG00CJAT
Chemical Name:
2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPINE
CAS Number:
40358-33-6
Molecular Formula:
C9H11NS
Molecular Weight:
165.2553
MDL Number:
MFCD06364981
IUPAC Name:
2,3,4,5-tetrahydro-1,5-benzothiazepine
InChI:
InChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10H,3,6-7H2
InChI Key:
XSLBWZNMWUEVMS-UHFFFAOYSA-N
SMILES:
C1CSc2c(NC1)cccc2
Properties
Complexity:
127
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.061g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
165.254g/mol
Monoisotopic Mass:
165.061g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Regioselective synthesis of heterocycles containing nitrogen neighboring an aromatic ring by reductive ring expansion using diisobutylaluminum hydride and studies on the reaction mechanism. | The Journal of organic chemistry 20100205 |
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