1-(2-azidoethylsulfonyl)butane

C6H13N3O2S — CID 61396943

IUPAC1-(2-azidoethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCN=[N+]=[N-]
InChIInChI=1S/C6H13N3O2S/c1-2-3-5-12(10,11)6-4-8-9-7/h2-6H2,1H3
InChIKeyGUQLLQHLSDFAOA-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.51
Rot. Bonds6

About 1-(2-azidoethylsulfonyl)butane

1-(2-azidoethylsulfonyl)butane (PubChem CID 61396943) has the molecular formula C6H13N3O2S and a molecular weight of 191.26 g/mol. Its IUPAC name is 1-(2-azidoethylsulfonyl)butane.

Molecular Properties

Compound Name1-(2-azidoethylsulfonyl)butane
PubChem CID61396943
Molecular FormulaC6H13N3O2S
Molecular Weight191.26 g/mol
Exact Mass191.07
IUPAC Name1-(2-azidoethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCN=[N+]=[N-]
InChIInChI=1S/C6H13N3O2S/c1-2-3-5-12(10,11)6-4-8-9-7/h2-6H2,1H3
InChIKeyGUQLLQHLSDFAOA-UHFFFAOYSA-N
XLogP1.51
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.51
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'}

Analyze 1-(2-azidoethylsulfonyl)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylsulfonyl)butane?
The IUPAC name of 1-(2-azidoethylsulfonyl)butane (CID 61396943) is 1-(2-azidoethylsulfonyl)butane.
What is the SMILES notation for 1-(2-azidoethylsulfonyl)butane?
The canonical SMILES for 1-(2-azidoethylsulfonyl)butane is CCCCS(=O)(=O)CCN=[N+]=[N-].
What is the InChIKey of 1-(2-azidoethylsulfonyl)butane?
The InChIKey is GUQLLQHLSDFAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S/c1-2-3-5-12(10,11)6-4-8-9-7/h2-6H2,1H3.
What are the key properties of 1-(2-azidoethylsulfonyl)butane?
1-(2-azidoethylsulfonyl)butane has a molecular weight of 191.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfonyl)butane is sourced from PubChem (CID 61396943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).