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87697-17-4 | 2H-1,6-Benzothiazocine, 5-butyl-3,4,5,6-tetrahydro-5-phenyl-
CAS No: 87697-17-4 Catalog No: AG004NCV MDL No:
Product Description
Catalog Number:
AG004NCV
Chemical Name:
2H-1,6-Benzothiazocine, 5-butyl-3,4,5,6-tetrahydro-5-phenyl-
CAS Number:
87697-17-4
Molecular Formula:
C20H25NS
Molecular Weight:
311.4842
IUPAC Name:
5-butyl-5-phenyl-2,3,4,6-tetrahydro-1,6-benzothiazocine
InChI:
InChI=1S/C20H25NS/c1-2-3-14-20(17-10-5-4-6-11-17)15-9-16-22-19-13-8-7-12-18(19)21-20/h4-8,10-13,21H,2-3,9,14-16H2,1H3
InChI Key:
QXXCRRFBPKDPHS-UHFFFAOYSA-N
SMILES:
CCCCC1(CCCSc2c(N1)cccc2)c1ccccc1
Properties
Complexity:
326
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.171g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.487g/mol
Monoisotopic Mass:
311.171g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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