2-diazo-1-thiophen-2-ylethanone

C6H4N2OS — CID 85325068

IUPAC2-diazo-1-thiophen-2-ylethanone
SMILES[N-]=[N+]=CC(=O)c1cccs1
InChIInChI=1S/C6H4N2OS/c7-8-4-5(9)6-2-1-3-10-6/h1-4H
InChIKeyOCKWSISBKGKOLY-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.23
Rot. Bonds2

About 2-diazo-1-thiophen-2-ylethanone

2-diazo-1-thiophen-2-ylethanone (PubChem CID 85325068) has the molecular formula C6H4N2OS and a molecular weight of 152.18 g/mol. Its IUPAC name is 2-diazo-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-diazo-1-thiophen-2-ylethanone
PubChem CID85325068
Molecular FormulaC6H4N2OS
Molecular Weight152.18 g/mol
Exact Mass152.00
IUPAC Name2-diazo-1-thiophen-2-ylethanone
SMILES[N-]=[N+]=CC(=O)c1cccs1
InChIInChI=1S/C6H4N2OS/c7-8-4-5(9)6-2-1-3-10-6/h1-4H
InChIKeyOCKWSISBKGKOLY-UHFFFAOYSA-N
XLogP1.23
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-diazo-1-thiophen-2-ylethanone?
The IUPAC name of 2-diazo-1-thiophen-2-ylethanone (CID 85325068) is 2-diazo-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-diazo-1-thiophen-2-ylethanone?
The canonical SMILES for 2-diazo-1-thiophen-2-ylethanone is [N-]=[N+]=CC(=O)c1cccs1.
What is the InChIKey of 2-diazo-1-thiophen-2-ylethanone?
The InChIKey is OCKWSISBKGKOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS/c7-8-4-5(9)6-2-1-3-10-6/h1-4H.
What are the key properties of 2-diazo-1-thiophen-2-ylethanone?
2-diazo-1-thiophen-2-ylethanone has a molecular weight of 152.18 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-thiophen-2-ylethanone is sourced from PubChem (CID 85325068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).