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87697-01-6 | 2H-1,6-Benzothiazocine, 3,4,5,6-tetrahydro-5-(2-thienyl)-
CAS No: 87697-01-6 Catalog No: AG004NCZ MDL No:
Product Description
Catalog Number:
AG004NCZ
Chemical Name:
2H-1,6-Benzothiazocine, 3,4,5,6-tetrahydro-5-(2-thienyl)-
CAS Number:
87697-01-6
Molecular Formula:
C14H15NS2
Molecular Weight:
261.4056
IUPAC Name:
5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-1,6-benzothiazocine
InChI:
InChI=1S/C14H15NS2/c1-2-7-13-11(5-1)15-12(6-3-9-16-13)14-8-4-10-17-14/h1-2,4-5,7-8,10,12,15H,3,6,9H2
InChI Key:
KRRLBVBWEBGMMU-UHFFFAOYSA-N
SMILES:
c1csc(c1)C1CCCSc2c(N1)cccc2
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.065g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.401g/mol
Monoisotopic Mass:
261.065g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
65.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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