CID 88960858

C6H3BN2OS — CID 88960858

IUPAC—
SMILES[B]c1cn2cnc(C=O)c2s1
InChIInChI=1S/C6H3BN2OS/c7-5-1-9-3-8-4(2-10)6(9)11-5/h1-3H
InChIKeyMWQORILRMFXICG-UHFFFAOYSA-N
MW161.98 g/mol
LogP0.00
Rot. Bonds1

About CID 88960858

CID 88960858 (PubChem CID 88960858) has the molecular formula C6H3BN2OS and a molecular weight of 161.98 g/mol.

Molecular Properties

Compound NameCID 88960858
PubChem CID88960858
Molecular FormulaC6H3BN2OS
Molecular Weight161.98 g/mol
Exact Mass162.01
IUPAC Name—
SMILES[B]c1cn2cnc(C=O)c2s1
InChIInChI=1S/C6H3BN2OS/c7-5-1-9-3-8-4(2-10)6(9)11-5/h1-3H
InChIKeyMWQORILRMFXICG-UHFFFAOYSA-N
XLogP0.00
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.98
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88960858?
The IUPAC name of CID 88960858 (CID 88960858) is not available.
What is the SMILES notation for CID 88960858?
The canonical SMILES for CID 88960858 is [B]c1cn2cnc(C=O)c2s1.
What is the InChIKey of CID 88960858?
The InChIKey is MWQORILRMFXICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BN2OS/c7-5-1-9-3-8-4(2-10)6(9)11-5/h1-3H.
What are the key properties of CID 88960858?
CID 88960858 has a molecular weight of 161.98 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88960858 is sourced from PubChem (CID 88960858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).