4-(2-azidoethylsulfanyl)oxane

C7H13N3OS — CID 62989429

IUPAC4-(2-azidoethylsulfanyl)oxane
SMILES[N-]=[N+]=NCCSC1CCOCC1
InChIInChI=1S/C7H13N3OS/c8-10-9-3-6-12-7-1-4-11-5-2-7/h7H,1-6H2
InChIKeyLSIMGJATAKCWOL-UHFFFAOYSA-N
MW187.27 g/mol
LogP2.21
Rot. Bonds4

About 4-(2-azidoethylsulfanyl)oxane

4-(2-azidoethylsulfanyl)oxane (PubChem CID 62989429) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-(2-azidoethylsulfanyl)oxane.

Molecular Properties

Compound Name4-(2-azidoethylsulfanyl)oxane
PubChem CID62989429
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-(2-azidoethylsulfanyl)oxane
SMILES[N-]=[N+]=NCCSC1CCOCC1
InChIInChI=1S/C7H13N3OS/c8-10-9-3-6-12-7-1-4-11-5-2-7/h7H,1-6H2
InChIKeyLSIMGJATAKCWOL-UHFFFAOYSA-N
XLogP2.21
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.21
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-(2-azidoethylsulfanyl)oxane?
The IUPAC name of 4-(2-azidoethylsulfanyl)oxane (CID 62989429) is 4-(2-azidoethylsulfanyl)oxane.
What is the SMILES notation for 4-(2-azidoethylsulfanyl)oxane?
The canonical SMILES for 4-(2-azidoethylsulfanyl)oxane is [N-]=[N+]=NCCSC1CCOCC1.
What is the InChIKey of 4-(2-azidoethylsulfanyl)oxane?
The InChIKey is LSIMGJATAKCWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c8-10-9-3-6-12-7-1-4-11-5-2-7/h7H,1-6H2.
What are the key properties of 4-(2-azidoethylsulfanyl)oxane?
4-(2-azidoethylsulfanyl)oxane has a molecular weight of 187.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethylsulfanyl)oxane is sourced from PubChem (CID 62989429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).