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87697-05-0 | 2H-1,6-Benzothiazocine, 8-chloro-3,4,5,6-tetrahydro-5-phenyl-
CAS No: 87697-05-0 Catalog No: AG004NCY MDL No:
Product Description
Catalog Number:
AG004NCY
Chemical Name:
2H-1,6-Benzothiazocine, 8-chloro-3,4,5,6-tetrahydro-5-phenyl-
CAS Number:
87697-05-0
Molecular Formula:
C16H16ClNS
Molecular Weight:
289.8229
IUPAC Name:
8-chloro-5-phenyl-3,4,5,6-tetrahydro-2H-1,6-benzothiazocine
InChI:
InChI=1S/C16H16ClNS/c17-13-8-9-16-15(11-13)18-14(7-4-10-19-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,18H,4,7,10H2
InChI Key:
DYDQICLZTFOWJI-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)NC(CCCS2)c1ccccc1
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.069g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
289.821g/mol
Monoisotopic Mass:
289.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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