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250687-27-5 | 5H-1,3-Dithiolo[4,5-c]pyrrole-2-thione, 5-[(4-methylphenyl)sulfonyl]-
CAS No: 250687-27-5 Catalog No: AG002QCI MDL No:
Product Description
Catalog Number:
AG002QCI
Chemical Name:
5H-1,3-Dithiolo[4,5-c]pyrrole-2-thione, 5-[(4-methylphenyl)sulfonyl]-
CAS Number:
250687-27-5
Molecular Formula:
C12H9NO2S4
Molecular Weight:
327.4654
IUPAC Name:
5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione
InChI:
InChI=1S/C12H9NO2S4/c1-8-2-4-9(5-3-8)19(14,15)13-6-10-11(7-13)18-12(16)17-10/h2-7H,1H3
InChI Key:
YRNOUGLMITUOQQ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)n1cc2c(c1)sc(=S)s2
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.952g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
327.449g/mol
Monoisotopic Mass:
326.952g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| 5-(4-Methyl-phenyl-sulfon-yl)-1,3-dithiolo[4,5-c]pyrrole-2-thione. | Acta crystallographica. Section E, Structure reports online 20120401 |
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