2-azido-1-thiophen-2-ylethanone

C6H5N3OS — CID 11789587

IUPAC2-azido-1-thiophen-2-ylethanone
SMILES[N-]=[N+]=NCC(=O)c1cccs1
InChIInChI=1S/C6H5N3OS/c7-9-8-4-5(10)6-2-1-3-11-6/h1-3H,4H2
InChIKeyUGAUPGUFBIXUBO-UHFFFAOYSA-N
MW167.19 g/mol
LogP2.24
Rot. Bonds3

About 2-azido-1-thiophen-2-ylethanone

2-azido-1-thiophen-2-ylethanone (PubChem CID 11789587) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 2-azido-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-azido-1-thiophen-2-ylethanone
PubChem CID11789587
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name2-azido-1-thiophen-2-ylethanone
SMILES[N-]=[N+]=NCC(=O)c1cccs1
InChIInChI=1S/C6H5N3OS/c7-9-8-4-5(10)6-2-1-3-11-6/h1-3H,4H2
InChIKeyUGAUPGUFBIXUBO-UHFFFAOYSA-N
XLogP2.24
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-thiophen-2-ylethanone?
The IUPAC name of 2-azido-1-thiophen-2-ylethanone (CID 11789587) is 2-azido-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-azido-1-thiophen-2-ylethanone?
The canonical SMILES for 2-azido-1-thiophen-2-ylethanone is [N-]=[N+]=NCC(=O)c1cccs1.
What is the InChIKey of 2-azido-1-thiophen-2-ylethanone?
The InChIKey is UGAUPGUFBIXUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c7-9-8-4-5(10)6-2-1-3-11-6/h1-3H,4H2.
What are the key properties of 2-azido-1-thiophen-2-ylethanone?
2-azido-1-thiophen-2-ylethanone has a molecular weight of 167.19 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-thiophen-2-ylethanone is sourced from PubChem (CID 11789587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).