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Molecule record

3-nitro-1-benzothiophene

C8H5NO2S

179.20 g/mol

Loading structure

Molecular properties

Formula
C8H5NO2S
Molar mass
179.20 g·mol−1
Exact mass
179.0041 Da
7
PubChem CID
28520

Functional groups

Aromatic ring
Nitro compound

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 17402-80-1
  • 3-Nitrobenzo[b]thiophene
  • 3-Nitrobenzothiophene
  • 3-Nitrothianaphthene
  • 3-nitro-benzo[b]thiophene
  • 5-17-02-00013 (Beilstein Handbook Reference)
  • 9NY9BH3TLC
  • AI3-18387
Show all 24 synonyms
  • BENZOTHIOPHENE, 3-NITRO-
  • BRN 0135966
  • Benzo(b)thiophene, 3-nitro-(6CI,7CI,8CI,9CI)
  • Benzo[b]thiophene, 3-nitro-
  • CHEMBL2138917
  • DTXCID3035553
  • DTXSID3075125
  • MLS002637712
  • NSC-3747
  • NSC-48511
  • NSC3747
  • RefChem:95027
  • SCHEMBL10514704
  • SCHEMBL10818883
  • Thianaphthene, 3-nitro-
  • UNII-9NY9BH3TLC

Structure identifiers

Canonical SMILES
O=[N+]([O-])c1csc2ccccc12
Isomeric SMILES
C1=CC=C2C(=C1)C(=CS2)[N+](=O)[O-]
InChI
InChI=1S/C8H5NO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKey
PIZRWAZBFNMVMW-UHFFFAOYSA-N
PubChem CID
28520

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 3-nitro-1-benzothiophene; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-nitro-1-benzothiophene; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record