2-(2-nitroethyl)thiophene

C6H7NO2S — CID 11105610

IUPAC2-(2-nitroethyl)thiophene
SMILESO=[N+]([O-])CCc1cccs1
InChIInChI=1S/C6H7NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2
InChIKeyWKCJBZNTEAWBAS-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.57
Rot. Bonds3

About 2-(2-nitroethyl)thiophene

2-(2-nitroethyl)thiophene (PubChem CID 11105610) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-(2-nitroethyl)thiophene.

Molecular Properties

Compound Name2-(2-nitroethyl)thiophene
PubChem CID11105610
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name2-(2-nitroethyl)thiophene
SMILESO=[N+]([O-])CCc1cccs1
InChIInChI=1S/C6H7NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2
InChIKeyWKCJBZNTEAWBAS-UHFFFAOYSA-N
XLogP1.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.57
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-nitroethyl)thiophene?
The IUPAC name of 2-(2-nitroethyl)thiophene (CID 11105610) is 2-(2-nitroethyl)thiophene.
What is the SMILES notation for 2-(2-nitroethyl)thiophene?
The canonical SMILES for 2-(2-nitroethyl)thiophene is O=[N+]([O-])CCc1cccs1.
What is the InChIKey of 2-(2-nitroethyl)thiophene?
The InChIKey is WKCJBZNTEAWBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2.
What are the key properties of 2-(2-nitroethyl)thiophene?
2-(2-nitroethyl)thiophene has a molecular weight of 157.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroethyl)thiophene is sourced from PubChem (CID 11105610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).