barium(2+);bis(1-oxidopyridine-2-thione)

C10H8BaN2O2S2 — CID 122173889

IUPACbarium(2+);bis(1-oxidopyridine-2-thione)
SMILES[Ba+2].[O-]n1ccccc1=S.[O-]n1ccccc1=S
InChIInChI=1S/2C5H4NOS.Ba/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2
InChIKeyYRUKXDOALJRQDE-UHFFFAOYSA-N
MW389.65 g/mol
LogP2.75
Rot. Bonds

About barium(2+);bis(1-oxidopyridine-2-thione)

barium(2+);bis(1-oxidopyridine-2-thione) (PubChem CID 122173889) has the molecular formula C10H8BaN2O2S2 and a molecular weight of 389.65 g/mol. Its IUPAC name is barium(2+);bis(1-oxidopyridine-2-thione).

Molecular Properties

Compound Namebarium(2+);bis(1-oxidopyridine-2-thione)
PubChem CID122173889
Molecular FormulaC10H8BaN2O2S2
Molecular Weight389.65 g/mol
Exact Mass389.91
IUPAC Namebarium(2+);bis(1-oxidopyridine-2-thione)
SMILES[Ba+2].[O-]n1ccccc1=S.[O-]n1ccccc1=S
InChIInChI=1S/2C5H4NOS.Ba/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2
InChIKeyYRUKXDOALJRQDE-UHFFFAOYSA-N
XLogP2.75
TPSA55.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.65
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(1-oxidopyridine-2-thione)?
The IUPAC name of barium(2+);bis(1-oxidopyridine-2-thione) (CID 122173889) is barium(2+);bis(1-oxidopyridine-2-thione).
What is the SMILES notation for barium(2+);bis(1-oxidopyridine-2-thione)?
The canonical SMILES for barium(2+);bis(1-oxidopyridine-2-thione) is [Ba+2].[O-]n1ccccc1=S.[O-]n1ccccc1=S.
What is the InChIKey of barium(2+);bis(1-oxidopyridine-2-thione)?
The InChIKey is YRUKXDOALJRQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4NOS.Ba/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2.
What are the key properties of barium(2+);bis(1-oxidopyridine-2-thione)?
barium(2+);bis(1-oxidopyridine-2-thione) has a molecular weight of 389.65 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(1-oxidopyridine-2-thione) is sourced from PubChem (CID 122173889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).