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315246-86-7 | 3-[(cyanomethyl)sulfanyl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS No: 315246-86-7 Catalog No: AG00IY1Y MDL No:MFCD02328709
Product Description
Catalog Number:
AG00IY1Y
Chemical Name:
3-[(cyanomethyl)sulfanyl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS Number:
315246-86-7
Molecular Formula:
C18H15N3S
Molecular Weight:
305.3968
MDL Number:
MFCD02328709
IUPAC Name:
3-(cyanomethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
InChI:
InChI=1S/C18H15N3S/c19-10-11-22-18-16(12-20)14-8-4-5-9-15(14)17(21-18)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-9,11H2
InChI Key:
IWJNWLSLVMOHFJ-UHFFFAOYSA-N
SMILES:
N#CCSc1nc(c2ccccc2)c2c(c1C#N)CCCC2
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.099g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
305.399g/mol
Monoisotopic Mass:
305.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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