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88939-50-8 | 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1-(2-phenyl-1,3-dithian-2-yl)-
CAS No: 88939-50-8 Catalog No: AG0048E9 MDL No:
Product Description
Catalog Number:
AG0048E9
Chemical Name:
1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1-(2-phenyl-1,3-dithian-2-yl)-
CAS Number:
88939-50-8
Molecular Formula:
C21H22N2S2
Molecular Weight:
366.5428
IUPAC Name:
1-(2-phenyl-1,3-dithian-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
InChI:
InChI=1S/C21H22N2S2/c1-2-7-15(8-3-1)21(24-13-6-14-25-21)20-19-17(11-12-22-20)16-9-4-5-10-18(16)23-19/h1-5,7-10,20,22-23H,6,11-14H2
InChI Key:
KUGLXDQHEGZBDZ-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C1(SCCCS1)C1NCCc2c1[nH]c1c2cccc1
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
366.122g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
366.541g/mol
Monoisotopic Mass:
366.122g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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