CID 88889294

C5H5BN2OS — CID 88889294

IUPAC—
SMILES[B]NC(=O)c1ncc(C)s1
InChIInChI=1S/C5H5BN2OS/c1-3-2-7-5(10-3)4(9)8-6/h2H,1H3,(H,8,9)
InChIKeyXIRPFBKGCHEMED-UHFFFAOYSA-N
MW151.99 g/mol
LogP0.26
Rot. Bonds1

About CID 88889294

CID 88889294 (PubChem CID 88889294) has the molecular formula C5H5BN2OS and a molecular weight of 151.99 g/mol.

Molecular Properties

Compound NameCID 88889294
PubChem CID88889294
Molecular FormulaC5H5BN2OS
Molecular Weight151.99 g/mol
Exact Mass152.02
IUPAC Name—
SMILES[B]NC(=O)c1ncc(C)s1
InChIInChI=1S/C5H5BN2OS/c1-3-2-7-5(10-3)4(9)8-6/h2H,1H3,(H,8,9)
InChIKeyXIRPFBKGCHEMED-UHFFFAOYSA-N
XLogP0.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.99
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88889294?
The IUPAC name of CID 88889294 (CID 88889294) is not available.
What is the SMILES notation for CID 88889294?
The canonical SMILES for CID 88889294 is [B]NC(=O)c1ncc(C)s1.
What is the InChIKey of CID 88889294?
The InChIKey is XIRPFBKGCHEMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BN2OS/c1-3-2-7-5(10-3)4(9)8-6/h2H,1H3,(H,8,9).
What are the key properties of CID 88889294?
CID 88889294 has a molecular weight of 151.99 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88889294 is sourced from PubChem (CID 88889294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).