3-nitro-1-benzothiophene

C8H5NO2S — CID 28520

IUPAC3-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1csc2ccccc12
InChIInChI=1S/C8H5NO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKeyPIZRWAZBFNMVMW-UHFFFAOYSA-N
MW179.20 g/mol
LogP2.81
Rot. Bonds1

About 3-nitro-1-benzothiophene

3-nitro-1-benzothiophene (PubChem CID 28520) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-nitro-1-benzothiophene.

Molecular Properties

Compound Name3-nitro-1-benzothiophene
PubChem CID28520
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name3-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1csc2ccccc12
InChIInChI=1S/C8H5NO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKeyPIZRWAZBFNMVMW-UHFFFAOYSA-N
XLogP2.81
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Nitrodibenzothiophene
CID 95072
2-[(E)-2-(4-nitrophenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 53330118
Dibenzothiophene, 3-nitro-
CID 151997
2,8-Dinitrodibenzothiophene
CID 4558365
5-Nitro-1-benzothiophene
CID 12414084
Thiophene, 3-(2-nitrophenyl)-
CID 11367733
2-(2-Nitrophenyl)-1-benzothiophene
CID 14912770
1-Benzothiophen-3-amine
CID 11194423
2-(4-Methyl-2-nitrophenyl)-1-benzothiophene
CID 46228130
Dibenzothiophene, 1-nitro-
CID 187533
2-(4-Nitrophenyl)thiophene
CID 609512
3-Bromo-5-nitro-1-benzothiophene
CID 16639697

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-benzothiophene?
The IUPAC name of 3-nitro-1-benzothiophene (CID 28520) is 3-nitro-1-benzothiophene.
What is the SMILES notation for 3-nitro-1-benzothiophene?
The canonical SMILES for 3-nitro-1-benzothiophene is O=[N+]([O-])c1csc2ccccc12.
What is the InChIKey of 3-nitro-1-benzothiophene?
The InChIKey is PIZRWAZBFNMVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H.
What are the key properties of 3-nitro-1-benzothiophene?
3-nitro-1-benzothiophene has a molecular weight of 179.20 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-benzothiophene is sourced from PubChem (CID 28520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).