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385787-60-0 | 1-(2-phenylethyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS No: 385787-60-0 Catalog No: AG019HF1 MDL No:MFCD02982861
Product Description
Catalog Number:
AG019HF1
Chemical Name:
1-(2-phenylethyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS Number:
385787-60-0
Molecular Formula:
C18H18N2S
Molecular Weight:
294.4139
MDL Number:
MFCD02982861
IUPAC Name:
1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
InChI:
InChI=1S/C18H18N2S/c19-12-16-14-8-4-5-9-15(14)17(20-18(16)21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)
InChI Key:
OEEZBYIVAMHSRJ-UHFFFAOYSA-N
SMILES:
N#Cc1c(S)nc(c2c1CCCC2)CCc1ccccc1
Properties
Complexity:
541
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.119g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.416g/mol
Monoisotopic Mass:
294.119g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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