2-(2-nitrobutyl)thiophene

C8H11NO2S — CID 166440520

IUPAC2-(2-nitrobutyl)thiophene
SMILESCCC(Cc1cccs1)[N+](=O)[O-]
InChIInChI=1S/C8H11NO2S/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-5,7H,2,6H2,1H3
InChIKeyWOMYCMNBPNHTJN-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.35
Rot. Bonds4

About 2-(2-nitrobutyl)thiophene

2-(2-nitrobutyl)thiophene (PubChem CID 166440520) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(2-nitrobutyl)thiophene.

Molecular Properties

Compound Name2-(2-nitrobutyl)thiophene
PubChem CID166440520
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-(2-nitrobutyl)thiophene
SMILESCCC(Cc1cccs1)[N+](=O)[O-]
InChIInChI=1S/C8H11NO2S/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-5,7H,2,6H2,1H3
InChIKeyWOMYCMNBPNHTJN-UHFFFAOYSA-N
XLogP2.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrobutyl)thiophene?
The IUPAC name of 2-(2-nitrobutyl)thiophene (CID 166440520) is 2-(2-nitrobutyl)thiophene.
What is the SMILES notation for 2-(2-nitrobutyl)thiophene?
The canonical SMILES for 2-(2-nitrobutyl)thiophene is CCC(Cc1cccs1)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrobutyl)thiophene?
The InChIKey is WOMYCMNBPNHTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-5,7H,2,6H2,1H3.
What are the key properties of 2-(2-nitrobutyl)thiophene?
2-(2-nitrobutyl)thiophene has a molecular weight of 185.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrobutyl)thiophene is sourced from PubChem (CID 166440520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).