4-(3-azidopropylsulfinyl)oxane

C8H15N3O2S — CID 62989968

IUPAC4-(3-azidopropylsulfinyl)oxane
SMILES[N-]=[N+]=NCCCS(=O)C1CCOCC1
InChIInChI=1S/C8H15N3O2S/c9-11-10-4-1-7-14(12)8-2-5-13-6-3-8/h8H,1-7H2
InChIKeyDXHRTZOZZSXOTH-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.61
Rot. Bonds5

About 4-(3-azidopropylsulfinyl)oxane

4-(3-azidopropylsulfinyl)oxane (PubChem CID 62989968) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-(3-azidopropylsulfinyl)oxane.

Molecular Properties

Compound Name4-(3-azidopropylsulfinyl)oxane
PubChem CID62989968
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name4-(3-azidopropylsulfinyl)oxane
SMILES[N-]=[N+]=NCCCS(=O)C1CCOCC1
InChIInChI=1S/C8H15N3O2S/c9-11-10-4-1-7-14(12)8-2-5-13-6-3-8/h8H,1-7H2
InChIKeyDXHRTZOZZSXOTH-UHFFFAOYSA-N
XLogP1.61
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.61
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 4-(3-azidopropylsulfinyl)oxane?
The IUPAC name of 4-(3-azidopropylsulfinyl)oxane (CID 62989968) is 4-(3-azidopropylsulfinyl)oxane.
What is the SMILES notation for 4-(3-azidopropylsulfinyl)oxane?
The canonical SMILES for 4-(3-azidopropylsulfinyl)oxane is [N-]=[N+]=NCCCS(=O)C1CCOCC1.
What is the InChIKey of 4-(3-azidopropylsulfinyl)oxane?
The InChIKey is DXHRTZOZZSXOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c9-11-10-4-1-7-14(12)8-2-5-13-6-3-8/h8H,1-7H2.
What are the key properties of 4-(3-azidopropylsulfinyl)oxane?
4-(3-azidopropylsulfinyl)oxane has a molecular weight of 217.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidopropylsulfinyl)oxane is sourced from PubChem (CID 62989968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).