1-azido-3-ethylsulfonylpropane

C5H11N3O2S — CID 61396985

IUPAC1-azido-3-ethylsulfonylpropane
SMILESCCS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C5H11N3O2S/c1-2-11(9,10)5-3-4-7-8-6/h2-5H2,1H3
InChIKeyKIGCRCXYRGZYFX-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.12
Rot. Bonds5

About 1-azido-3-ethylsulfonylpropane

1-azido-3-ethylsulfonylpropane (PubChem CID 61396985) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is 1-azido-3-ethylsulfonylpropane.

Molecular Properties

Compound Name1-azido-3-ethylsulfonylpropane
PubChem CID61396985
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Name1-azido-3-ethylsulfonylpropane
SMILESCCS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C5H11N3O2S/c1-2-11(9,10)5-3-4-7-8-6/h2-5H2,1H3
InChIKeyKIGCRCXYRGZYFX-UHFFFAOYSA-N
XLogP1.12
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-azido-3-ethylsulfonylpropane?
The IUPAC name of 1-azido-3-ethylsulfonylpropane (CID 61396985) is 1-azido-3-ethylsulfonylpropane.
What is the SMILES notation for 1-azido-3-ethylsulfonylpropane?
The canonical SMILES for 1-azido-3-ethylsulfonylpropane is CCS(=O)(=O)CCCN=[N+]=[N-].
What is the InChIKey of 1-azido-3-ethylsulfonylpropane?
The InChIKey is KIGCRCXYRGZYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2S/c1-2-11(9,10)5-3-4-7-8-6/h2-5H2,1H3.
What are the key properties of 1-azido-3-ethylsulfonylpropane?
1-azido-3-ethylsulfonylpropane has a molecular weight of 177.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-ethylsulfonylpropane is sourced from PubChem (CID 61396985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).