3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene

C6H4INS — CID 142698142

IUPAC3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESC1=IC=c2scnc2=C1
InChIInChI=1S/C6H4INS/c1-2-7-3-6-5(1)8-4-9-6/h1-4H
InChIKeyKVAYRQBDXZUKOK-UHFFFAOYSA-N
MW249.08 g/mol
LogP0.45
Rot. Bonds

About 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene

3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene (PubChem CID 142698142) has the molecular formula C6H4INS and a molecular weight of 249.08 g/mol. Its IUPAC name is 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene.

Molecular Properties

Compound Name3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene
PubChem CID142698142
Molecular FormulaC6H4INS
Molecular Weight249.08 g/mol
Exact Mass248.91
IUPAC Name3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESC1=IC=c2scnc2=C1
InChIInChI=1S/C6H4INS/c1-2-7-3-6-5(1)8-4-9-6/h1-4H
InChIKeyKVAYRQBDXZUKOK-UHFFFAOYSA-N
XLogP0.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7H-1,3-benzothiazol-7-ide;vanadium
CID 58775540
3lambda3-Ioda-7-thia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene
CID 142698141
7H-1,3-benzothiazol-7-ide;yttrium
CID 170523142
(5E)-5-ethylidene-4-methylidene-1,3-thiazole
CID 141841366

Frequently Asked Questions

What is the IUPAC name of 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The IUPAC name of 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene (CID 142698142) is 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene.
What is the SMILES notation for 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The canonical SMILES for 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene is C1=IC=c2scnc2=C1.
What is the InChIKey of 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The InChIKey is KVAYRQBDXZUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4INS/c1-2-7-3-6-5(1)8-4-9-6/h1-4H.
What are the key properties of 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene?
3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene has a molecular weight of 249.08 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3λ3-ioda-9-thia-7-azabicyclo[4.3.0]nona-1,3,5,7-tetraene is sourced from PubChem (CID 142698142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).