3-ethyl-5-methyl-2-nitrothiophene

C7H9NO2S — CID 22976046

IUPAC3-ethyl-5-methyl-2-nitrothiophene
SMILESCCc1cc(C)sc1[N+](=O)[O-]
InChIInChI=1S/C7H9NO2S/c1-3-6-4-5(2)11-7(6)8(9)10/h4H,3H2,1-2H3
InChIKeyYHXBMDHLDSRCIM-UHFFFAOYSA-N
MW171.22 g/mol
LogP2.53
Rot. Bonds2

About 3-ethyl-5-methyl-2-nitrothiophene

3-ethyl-5-methyl-2-nitrothiophene (PubChem CID 22976046) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-nitrothiophene.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-nitrothiophene
PubChem CID22976046
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name3-ethyl-5-methyl-2-nitrothiophene
SMILESCCc1cc(C)sc1[N+](=O)[O-]
InChIInChI=1S/C7H9NO2S/c1-3-6-4-5(2)11-7(6)8(9)10/h4H,3H2,1-2H3
InChIKeyYHXBMDHLDSRCIM-UHFFFAOYSA-N
XLogP2.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 52.53
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 3-ethyl-5-methyl-2-nitrothiophene?
The IUPAC name of 3-ethyl-5-methyl-2-nitrothiophene (CID 22976046) is 3-ethyl-5-methyl-2-nitrothiophene.
What is the SMILES notation for 3-ethyl-5-methyl-2-nitrothiophene?
The canonical SMILES for 3-ethyl-5-methyl-2-nitrothiophene is CCc1cc(C)sc1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-5-methyl-2-nitrothiophene?
The InChIKey is YHXBMDHLDSRCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-3-6-4-5(2)11-7(6)8(9)10/h4H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-methyl-2-nitrothiophene?
3-ethyl-5-methyl-2-nitrothiophene has a molecular weight of 171.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-2-nitrothiophene is sourced from PubChem (CID 22976046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).