(2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide

C8H12ClN3OS — CID 51014254

IUPAC(2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide
SMILES[N-]=[N+]=N[C@@H]1CC[C@@H]2[C@H](Cl)CCC1S2=O
InChIInChI=1S/C8H12ClN3OS/c9-5-1-3-8-6(11-12-10)2-4-7(5)14(8)13/h5-8H,1-4H2/t5-,6-,7-,8?,14?/m1/s1
InChIKeyQWXHFOGCUJOFOV-SALDOVJLSA-N
MW233.72 g/mol
LogP2.35
Rot. Bonds1

About (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide

(2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide (PubChem CID 51014254) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide.

Molecular Properties

Compound Name(2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide
PubChem CID51014254
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name(2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide
SMILES[N-]=[N+]=N[C@@H]1CC[C@@H]2[C@H](Cl)CCC1S2=O
InChIInChI=1S/C8H12ClN3OS/c9-5-1-3-8-6(11-12-10)2-4-7(5)14(8)13/h5-8H,1-4H2/t5-,6-,7-,8?,14?/m1/s1
InChIKeyQWXHFOGCUJOFOV-SALDOVJLSA-N
XLogP2.35
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide?
The IUPAC name of (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide (CID 51014254) is (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide.
What is the SMILES notation for (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide?
The canonical SMILES for (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide is [N-]=[N+]=N[C@@H]1CC[C@@H]2[C@H](Cl)CCC1S2=O.
What is the InChIKey of (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide?
The InChIKey is QWXHFOGCUJOFOV-SALDOVJLSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c9-5-1-3-8-6(11-12-10)2-4-7(5)14(8)13/h5-8H,1-4H2/t5-,6-,7-,8?,14?/m1/s1.
What are the key properties of (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide?
(2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide has a molecular weight of 233.72 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-azido-6-chloro-9λ4-thiabicyclo[3.3.1]nonane 9-oxide is sourced from PubChem (CID 51014254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).