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895924-48-8 | 1-[(4-isothiocyanatophenyl)sulfonyl]-1,2,3,4-tetrahydroquinoline
CAS No: 895924-48-8 Catalog No: AG00JC0J MDL No:MFCD07625848
Product Description
Catalog Number:
AG00JC0J
Chemical Name:
1-[(4-isothiocyanatophenyl)sulfonyl]-1,2,3,4-tetrahydroquinoline
CAS Number:
895924-48-8
Molecular Formula:
C16H14N2O2S2
Molecular Weight:
330.4246
MDL Number:
MFCD07625848
IUPAC Name:
1-(4-isothiocyanatophenyl)sulfonyl-3,4-dihydro-2H-quinoline
InChI:
InChI=1S/C16H14N2O2S2/c19-22(20,15-9-7-14(8-10-15)17-12-21)18-11-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-10H,3,5,11H2
InChI Key:
KIKROSFKSRRRLN-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)S(=O)(=O)N1CCCc2c1cccc2
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:
4.4
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