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1160-28-7 | Quinoline, 8,8'-dithiobis-
CAS No: 1160-28-7 Catalog No: AG002XH0 MDL No:MFCD00041864
Product Description
Catalog Number:
AG002XH0
Chemical Name:
Quinoline, 8,8'-dithiobis-
CAS Number:
1160-28-7
Molecular Formula:
C18H12N2S2
Molecular Weight:
320.4313
MDL Number:
MFCD00041864
IUPAC Name:
8-(quinolin-8-yldisulfanyl)quinoline
InChI:
InChI=1S/C18H12N2S2/c1-5-13-7-3-11-19-17(13)15(9-1)21-22-16-10-2-6-14-8-4-12-20-18(14)16/h1-12H
InChI Key:
ZGPTTYFYQZTJQN-UHFFFAOYSA-N
SMILES:
c1ccc2c(n1)c(ccc2)SSc1cccc2c1nccc2
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.044g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
320.428g/mol
Monoisotopic Mass:
320.044g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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