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956576-75-3 | 1-[(4-isothiocyanatophenyl)sulfonyl]-2-methyl-1,2,3,4-tetrahydroquinoline
CAS No: 956576-75-3 Catalog No: AG00JC15 MDL No:MFCD09971967
Product Description
Catalog Number:
AG00JC15
Chemical Name:
1-[(4-isothiocyanatophenyl)sulfonyl]-2-methyl-1,2,3,4-tetrahydroquinoline
CAS Number:
956576-75-3
Molecular Formula:
C17H16N2O2S2
Molecular Weight:
344.4511
MDL Number:
MFCD09971967
IUPAC Name:
1-(4-isothiocyanatophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
InChI:
InChI=1S/C17H16N2O2S2/c1-13-6-7-14-4-2-3-5-17(14)19(13)23(20,21)16-10-8-15(9-11-16)18-12-22/h2-5,8-11,13H,6-7H2,1H3
InChI Key:
TUEPVZRQWTUJEB-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)S(=O)(=O)N1C(C)CCc2c1cccc2
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.065g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.447g/mol
Monoisotopic Mass:
344.065g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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