2-(1-nitrobutan-2-yl)thiophene

C8H11NO2S — CID 11401189

IUPAC2-(1-nitrobutan-2-yl)thiophene
SMILESCCC(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C8H11NO2S/c1-2-7(6-9(10)11)8-4-3-5-12-8/h3-5,7H,2,6H2,1H3
InChIKeyFEKYNFLQZKYOGY-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.52
Rot. Bonds4

About 2-(1-nitrobutan-2-yl)thiophene

2-(1-nitrobutan-2-yl)thiophene (PubChem CID 11401189) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(1-nitrobutan-2-yl)thiophene.

Molecular Properties

Compound Name2-(1-nitrobutan-2-yl)thiophene
PubChem CID11401189
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-(1-nitrobutan-2-yl)thiophene
SMILESCCC(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C8H11NO2S/c1-2-7(6-9(10)11)8-4-3-5-12-8/h3-5,7H,2,6H2,1H3
InChIKeyFEKYNFLQZKYOGY-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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

Thiophene, 2-(2-nitroethyl)-
CID 11105610
2-[(1R,2R,3R)-2-fluoro-3-nitrocyclopropyl]thiophene
CID 164681134
2-[(2R)-1-nitrobutan-2-yl]thiophene
CID 11423996
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(1-Nitropropan-2-yl)thiophene
CID 12176586
2-(2-Nitropropyl)thiophene
CID 14451950
2-[1-(5-Ethyl-2-thienyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008579
2-[2-Nitro-1-(2-thienyl)propyl]sulfanylethanamine
CID 3008580
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
2-(1-Nitropent-4-en-2-yl)thiophene
CID 11008886
AG-H-20477
CID 12164601
2-[(2S)-1-nitrobutan-2-yl]thiophene
CID 16056424

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitrobutan-2-yl)thiophene?
The IUPAC name of 2-(1-nitrobutan-2-yl)thiophene (CID 11401189) is 2-(1-nitrobutan-2-yl)thiophene.
What is the SMILES notation for 2-(1-nitrobutan-2-yl)thiophene?
The canonical SMILES for 2-(1-nitrobutan-2-yl)thiophene is CCC(C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-(1-nitrobutan-2-yl)thiophene?
The InChIKey is FEKYNFLQZKYOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-2-7(6-9(10)11)8-4-3-5-12-8/h3-5,7H,2,6H2,1H3.
What are the key properties of 2-(1-nitrobutan-2-yl)thiophene?
2-(1-nitrobutan-2-yl)thiophene has a molecular weight of 185.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitrobutan-2-yl)thiophene is sourced from PubChem (CID 11401189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).