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315246-92-5 | 3-(benzylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS No: 315246-92-5 Catalog No: AG00IP1L MDL No:MFCD02328715
Product Description
Catalog Number:
AG00IP1L
Chemical Name:
3-(benzylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS Number:
315246-92-5
Molecular Formula:
C23H20N2S
Molecular Weight:
356.4833
MDL Number:
MFCD02328715
IUPAC Name:
3-benzylsulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
InChI:
InChI=1S/C23H20N2S/c24-15-21-19-13-7-8-14-20(19)22(18-11-5-2-6-12-18)25-23(21)26-16-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-14,16H2
InChI Key:
ULTQHHLEHUHILE-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCc2ccccc2)nc(c2c1CCCC2)c1ccccc1
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.135g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
356.487g/mol
Monoisotopic Mass:
356.135g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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