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956576-70-8 | 2-[(4-isothiocyanatophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CAS No: 956576-70-8 Catalog No: AG00JC0R MDL No:MFCD09971952
Product Description
Catalog Number:
AG00JC0R
Chemical Name:
2-[(4-isothiocyanatophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CAS Number:
956576-70-8
Molecular Formula:
C16H14N2O2S2
Molecular Weight:
330.4246
MDL Number:
MFCD09971952
IUPAC Name:
2-(4-isothiocyanatophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
InChI:
InChI=1S/C16H14N2O2S2/c19-22(20,16-7-5-15(6-8-16)17-12-21)18-10-9-13-3-1-2-4-14(13)11-18/h1-8H,9-11H2
InChI Key:
FBMNUNRKHMOXIA-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)cccc2
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.05g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
330.42g/mol
Monoisotopic Mass:
330.05g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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