2-ethynyl-5-nitrothiophene

C6H3NO2S — CID 5326132

IUPAC2-ethynyl-5-nitrothiophene
SMILESC#Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C6H3NO2S/c1-2-5-3-4-6(10-5)7(8)9/h1,3-4H
InChIKeyJGYQLWPBUHPEOJ-UHFFFAOYSA-N
MW153.16 g/mol
LogP1.64
Rot. Bonds1

About 2-ethynyl-5-nitrothiophene

2-ethynyl-5-nitrothiophene (PubChem CID 5326132) has the molecular formula C6H3NO2S and a molecular weight of 153.16 g/mol. Its IUPAC name is 2-ethynyl-5-nitrothiophene.

Molecular Properties

Compound Name2-ethynyl-5-nitrothiophene
PubChem CID5326132
Molecular FormulaC6H3NO2S
Molecular Weight153.16 g/mol
Exact Mass152.99
IUPAC Name2-ethynyl-5-nitrothiophene
SMILESC#Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C6H3NO2S/c1-2-5-3-4-6(10-5)7(8)9/h1,3-4H
InChIKeyJGYQLWPBUHPEOJ-UHFFFAOYSA-N
XLogP1.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-nitrothiophene?
The IUPAC name of 2-ethynyl-5-nitrothiophene (CID 5326132) is 2-ethynyl-5-nitrothiophene.
What is the SMILES notation for 2-ethynyl-5-nitrothiophene?
The canonical SMILES for 2-ethynyl-5-nitrothiophene is C#Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-ethynyl-5-nitrothiophene?
The InChIKey is JGYQLWPBUHPEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO2S/c1-2-5-3-4-6(10-5)7(8)9/h1,3-4H.
What are the key properties of 2-ethynyl-5-nitrothiophene?
2-ethynyl-5-nitrothiophene has a molecular weight of 153.16 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-nitrothiophene is sourced from PubChem (CID 5326132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).