4-ethenyl-2-nitrothiophene

C6H5NO2S — CID 19995344

IUPAC4-ethenyl-2-nitrothiophene
SMILESC=Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H5NO2S/c1-2-5-3-6(7(8)9)10-4-5/h2-4H,1H2
InChIKeyJOYDJZFUWRTTJU-UHFFFAOYSA-N
MW155.18 g/mol
LogP2.30
Rot. Bonds2

About 4-ethenyl-2-nitrothiophene

4-ethenyl-2-nitrothiophene (PubChem CID 19995344) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 4-ethenyl-2-nitrothiophene.

Molecular Properties

Compound Name4-ethenyl-2-nitrothiophene
PubChem CID19995344
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name4-ethenyl-2-nitrothiophene
SMILESC=Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H5NO2S/c1-2-5-3-6(7(8)9)10-4-5/h2-4H,1H2
InChIKeyJOYDJZFUWRTTJU-UHFFFAOYSA-N
XLogP2.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 52.30
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 4-ethenyl-2-nitrothiophene?
The IUPAC name of 4-ethenyl-2-nitrothiophene (CID 19995344) is 4-ethenyl-2-nitrothiophene.
What is the SMILES notation for 4-ethenyl-2-nitrothiophene?
The canonical SMILES for 4-ethenyl-2-nitrothiophene is C=Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 4-ethenyl-2-nitrothiophene?
The InChIKey is JOYDJZFUWRTTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c1-2-5-3-6(7(8)9)10-4-5/h2-4H,1H2.
What are the key properties of 4-ethenyl-2-nitrothiophene?
4-ethenyl-2-nitrothiophene has a molecular weight of 155.18 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-nitrothiophene is sourced from PubChem (CID 19995344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).