3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene

C6H6INS — CID 88672895

IUPAC3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene
SMILESC1=NC2CI=CC=C2S1
InChIInChI=1S/C6H6INS/c1-2-7-3-5-6(1)9-4-8-5/h1-2,4-5H,3H2
InChIKeyQJYIECPMPGCIAT-UHFFFAOYSA-N
MW251.09 g/mol
LogP1.80
Rot. Bonds

About 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene

3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene (PubChem CID 88672895) has the molecular formula C6H6INS and a molecular weight of 251.09 g/mol. Its IUPAC name is 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene.

Molecular Properties

Compound Name3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene
PubChem CID88672895
Molecular FormulaC6H6INS
Molecular Weight251.09 g/mol
Exact Mass250.93
IUPAC Name3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene
SMILESC1=NC2CI=CC=C2S1
InChIInChI=1S/C6H6INS/c1-2-7-3-5-6(1)9-4-8-5/h1-2,4-5H,3H2
InChIKeyQJYIECPMPGCIAT-UHFFFAOYSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene?
The IUPAC name of 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene (CID 88672895) is 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene.
What is the SMILES notation for 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene?
The canonical SMILES for 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene is C1=NC2CI=CC=C2S1.
What is the InChIKey of 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene?
The InChIKey is QJYIECPMPGCIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INS/c1-2-7-3-5-6(1)9-4-8-5/h1-2,4-5H,3H2.
What are the key properties of 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene?
3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene has a molecular weight of 251.09 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3λ3-ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene is sourced from PubChem (CID 88672895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).