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Home > Nitro Compounds > 822-84-4
822-84-4 | 3-Nitrothiophene
CAS No: 822-84-4 Catalog No: AG0055Z9 MDL No:
Product Description
Catalog Number:
AG0055Z9
Chemical Name:
3-Nitrothiophene
CAS Number:
822-84-4
Molecular Formula:
C4H3NO2S
Molecular Weight:
129.1371
IUPAC Name:
3-nitrothiophene
InChI:
InChI=1S/C4H3NO2S/c6-5(7)4-1-2-8-3-4/h1-3H
InChI Key:
SIPCFXFCVTUAID-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cscc1
EC Number:
212-502-9
Properties
Complexity:
101
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
128.988g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
129.133g/mol
Monoisotopic Mass:
128.988g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
74.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Ring-opening/ring-closing protocols from nitrothiophenes: six-membered versus unusual eight-membered sulfur heterocycles through Michael-type addition on nitrobutadienes. | Chemistry (Weinheim an der Bergstrasse, Germany) 20100125 |
| Competitive inhibitors of Helicobacter pylori type II dehydroquinase: synthesis, biological evaluation, and NMR studies. | ChemMedChem 20080501 |
| 2,3,4,6-Tetra-O-benzoyl-4-nitro-phenyl-1-thio-α-d-mannopyran-oside-dichloro-methane-diethyl ether mixed solvate (1/0.53/0.38). | Acta crystallographica. Section E, Structure reports online 20080101 |
| From beta-nitrothiophenes to ring-fused nitrobenzenes: an overall ring-enlargement process via a facile, aromatization-driven, thermal 6pi electrocyclization. | The Journal of organic chemistry 20051028 |
| Pathways of reductive fragmentation of heterocyclic nitroarylmethyl quaternary ammonium prodrugs of mechlorethamine. | Radiation research 20021201 |
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