CID 160626565

C4H9BNO2S — CID 160626565

IUPAC—
SMILESCNC([B]S)C(=O)OC
InChIInChI=1S/C4H9BNO2S/c1-6-3(5-9)4(7)8-2/h3,6,9H,1-2H3
InChIKeyQKKAZQPXGVIADD-UHFFFAOYSA-N
MW146.00 g/mol
LogP-0.75
Rot. Bonds3

About CID 160626565

CID 160626565 (PubChem CID 160626565) has the molecular formula C4H9BNO2S and a molecular weight of 146.00 g/mol.

Molecular Properties

Compound NameCID 160626565
PubChem CID160626565
Molecular FormulaC4H9BNO2S
Molecular Weight146.00 g/mol
Exact Mass146.04
IUPAC Name—
SMILESCNC([B]S)C(=O)OC
InChIInChI=1S/C4H9BNO2S/c1-6-3(5-9)4(7)8-2/h3,6,9H,1-2H3
InChIKeyQKKAZQPXGVIADD-UHFFFAOYSA-N
XLogP-0.75
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.00
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 160626565 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160626565?
The IUPAC name of CID 160626565 (CID 160626565) is not available.
What is the SMILES notation for CID 160626565?
The canonical SMILES for CID 160626565 is CNC([B]S)C(=O)OC.
What is the InChIKey of CID 160626565?
The InChIKey is QKKAZQPXGVIADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BNO2S/c1-6-3(5-9)4(7)8-2/h3,6,9H,1-2H3.
What are the key properties of CID 160626565?
CID 160626565 has a molecular weight of 146.00 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160626565 is sourced from PubChem (CID 160626565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).