1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene

C7H9NS — CID 57224978

IUPAC1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene
SMILESC1=CC2=CCNCS2=C1
InChIInChI=1S/C7H9NS/c1-2-7-3-4-8-6-9(7)5-1/h1-3,5,8H,4,6H2
InChIKeyPISUSPCBQIMZRE-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.07
Rot. Bonds

About 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene

1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene (PubChem CID 57224978) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene.

Molecular Properties

Compound Name1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene
PubChem CID57224978
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene
SMILESC1=CC2=CCNCS2=C1
InChIInChI=1S/C7H9NS/c1-2-7-3-4-8-6-9(7)5-1/h1-3,5,8H,4,6H2
InChIKeyPISUSPCBQIMZRE-UHFFFAOYSA-N
XLogP1.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene?
The IUPAC name of 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene (CID 57224978) is 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene.
What is the SMILES notation for 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene?
The canonical SMILES for 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene is C1=CC2=CCNCS2=C1.
What is the InChIKey of 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene?
The InChIKey is PISUSPCBQIMZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-2-7-3-4-8-6-9(7)5-1/h1-3,5,8H,4,6H2.
What are the key properties of 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene?
1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene has a molecular weight of 139.22 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ4-thia-3-azabicyclo[4.3.0]nona-1(9),5,7-triene is sourced from PubChem (CID 57224978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).