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439096-33-0 | 3-[(cyanomethyl)sulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS No: 439096-33-0 Catalog No: AG00IOEZ MDL No:MFCD03012237
Product Description
Catalog Number:
AG00IOEZ
Chemical Name:
3-[(cyanomethyl)sulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS Number:
439096-33-0
Molecular Formula:
C19H17N3S
Molecular Weight:
319.4234
MDL Number:
MFCD03012237
IUPAC Name:
3-(cyanomethylsulfanyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
InChI:
InChI=1S/C19H17N3S/c1-13-6-8-14(9-7-13)18-16-5-3-2-4-15(16)17(12-21)19(22-18)23-11-10-20/h6-9H,2-5,11H2,1H3
InChI Key:
CTUPHUJTZNVLFM-UHFFFAOYSA-N
SMILES:
N#CCSc1nc(c2ccc(cc2)C)c2c(c1C#N)CCCC2
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.114g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.426g/mol
Monoisotopic Mass:
319.114g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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