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439108-50-6 | 3-(benzylsulfanyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS No: 439108-50-6 Catalog No: AG00IU54 MDL No:MFCD03012549
Product Description
Catalog Number:
AG00IU54
Chemical Name:
3-(benzylsulfanyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS Number:
439108-50-6
Molecular Formula:
C24H22N2S
Molecular Weight:
370.5099
MDL Number:
MFCD03012549
IUPAC Name:
3-benzylsulfanyl-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
InChI:
InChI=1S/C24H22N2S/c1-17-11-13-19(14-12-17)23-21-10-6-5-9-20(21)22(15-25)24(26-23)27-16-18-7-3-2-4-8-18/h2-4,7-8,11-14H,5-6,9-10,16H2,1H3
InChI Key:
DOPAZPWVACKMGH-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCc2ccccc2)nc(c2c1CCCC2)c1ccc(cc1)C
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
370.15g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
370.514g/mol
Monoisotopic Mass:
370.15g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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