(3S)-4-azido-3-methyloxane

C6H11N3O — CID 139456410

IUPAC(3S)-4-azido-3-methyloxane
SMILESC[C@@H]1COCCC1N=[N+]=[N-]
InChIInChI=1S/C6H11N3O/c1-5-4-10-3-2-6(5)8-9-7/h5-6H,2-4H2,1H3/t5-,6?/m1/s1
InChIKeyTWKUXPKDLCGUNX-LWOQYNTDSA-N
MW141.17 g/mol
LogP1.72
Rot. Bonds1

About (3S)-4-azido-3-methyloxane

(3S)-4-azido-3-methyloxane (PubChem CID 139456410) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is (3S)-4-azido-3-methyloxane.

Molecular Properties

Compound Name(3S)-4-azido-3-methyloxane
PubChem CID139456410
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name(3S)-4-azido-3-methyloxane
SMILESC[C@@H]1COCCC1N=[N+]=[N-]
InChIInChI=1S/C6H11N3O/c1-5-4-10-3-2-6(5)8-9-7/h5-6H,2-4H2,1H3/t5-,6?/m1/s1
InChIKeyTWKUXPKDLCGUNX-LWOQYNTDSA-N
XLogP1.72
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-methyloxane?
The IUPAC name of (3S)-4-azido-3-methyloxane (CID 139456410) is (3S)-4-azido-3-methyloxane.
What is the SMILES notation for (3S)-4-azido-3-methyloxane?
The canonical SMILES for (3S)-4-azido-3-methyloxane is C[C@@H]1COCCC1N=[N+]=[N-].
What is the InChIKey of (3S)-4-azido-3-methyloxane?
The InChIKey is TWKUXPKDLCGUNX-LWOQYNTDSA-N. The full InChI is InChI=1S/C6H11N3O/c1-5-4-10-3-2-6(5)8-9-7/h5-6H,2-4H2,1H3/t5-,6?/m1/s1.
What are the key properties of (3S)-4-azido-3-methyloxane?
(3S)-4-azido-3-methyloxane has a molecular weight of 141.17 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-methyloxane is sourced from PubChem (CID 139456410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).