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87697-06-1 | 2H-1,6-Benzothiazocine, 3,4,5,6-tetrahydro-6-methyl-5-(2-thienyl)-
CAS No: 87697-06-1 Catalog No: AG004JP5 MDL No:
Product Description
Catalog Number:
AG004JP5
Chemical Name:
2H-1,6-Benzothiazocine, 3,4,5,6-tetrahydro-6-methyl-5-(2-thienyl)-
CAS Number:
87697-06-1
Molecular Formula:
C15H17NS2
Molecular Weight:
275.4322
IUPAC Name:
6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine
InChI:
InChI=1S/C15H17NS2/c1-16-12-6-2-3-8-14(12)17-10-4-7-13(16)15-9-5-11-18-15/h2-3,5-6,8-9,11,13H,4,7,10H2,1H3
InChI Key:
SIZOPDQGKDUVBG-UHFFFAOYSA-N
SMILES:
CN1C(CCCSc2c1cccc2)c1cccs1
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.08g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
275.428g/mol
Monoisotopic Mass:
275.08g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
56.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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