1-azido-3-(2-methylsulfonylethylsulfonyl)propane

C6H13N3O4S2 — CID 63659061

IUPAC1-azido-3-(2-methylsulfonylethylsulfonyl)propane
SMILESCS(=O)(=O)CCS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C6H13N3O4S2/c1-14(10,11)5-6-15(12,13)4-2-3-8-9-7/h2-6H2,1H3
InChIKeyBSGWARCDUMVYJJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.15
Rot. Bonds7

About 1-azido-3-(2-methylsulfonylethylsulfonyl)propane

1-azido-3-(2-methylsulfonylethylsulfonyl)propane (PubChem CID 63659061) has the molecular formula C6H13N3O4S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-azido-3-(2-methylsulfonylethylsulfonyl)propane.

Molecular Properties

Compound Name1-azido-3-(2-methylsulfonylethylsulfonyl)propane
PubChem CID63659061
Molecular FormulaC6H13N3O4S2
Molecular Weight255.32 g/mol
Exact Mass255.03
IUPAC Name1-azido-3-(2-methylsulfonylethylsulfonyl)propane
SMILESCS(=O)(=O)CCS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C6H13N3O4S2/c1-14(10,11)5-6-15(12,13)4-2-3-8-9-7/h2-6H2,1H3
InChIKeyBSGWARCDUMVYJJ-UHFFFAOYSA-N
XLogP0.15
TPSA117.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methylsulfonylethylsulfonyl)propane?
The IUPAC name of 1-azido-3-(2-methylsulfonylethylsulfonyl)propane (CID 63659061) is 1-azido-3-(2-methylsulfonylethylsulfonyl)propane.
What is the SMILES notation for 1-azido-3-(2-methylsulfonylethylsulfonyl)propane?
The canonical SMILES for 1-azido-3-(2-methylsulfonylethylsulfonyl)propane is CS(=O)(=O)CCS(=O)(=O)CCCN=[N+]=[N-].
What is the InChIKey of 1-azido-3-(2-methylsulfonylethylsulfonyl)propane?
The InChIKey is BSGWARCDUMVYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O4S2/c1-14(10,11)5-6-15(12,13)4-2-3-8-9-7/h2-6H2,1H3.
What are the key properties of 1-azido-3-(2-methylsulfonylethylsulfonyl)propane?
1-azido-3-(2-methylsulfonylethylsulfonyl)propane has a molecular weight of 255.32 g/mol, XLogP of 0.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-(2-methylsulfonylethylsulfonyl)propane is sourced from PubChem (CID 63659061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).