CID 89189760

C7H7BO2S — CID 89189760

IUPAC—
SMILES[B]c1sc(C)c2c1OCCO2
InChIInChI=1S/C7H7BO2S/c1-4-5-6(7(8)11-4)10-3-2-9-5/h2-3H2,1H3
InChIKeyWJOSWHFBZLHDCM-UHFFFAOYSA-N
MW166.01 g/mol
LogP0.62
Rot. Bonds

About CID 89189760

CID 89189760 (PubChem CID 89189760) has the molecular formula C7H7BO2S and a molecular weight of 166.01 g/mol.

Molecular Properties

Compound NameCID 89189760
PubChem CID89189760
Molecular FormulaC7H7BO2S
Molecular Weight166.01 g/mol
Exact Mass166.03
IUPAC Name—
SMILES[B]c1sc(C)c2c1OCCO2
InChIInChI=1S/C7H7BO2S/c1-4-5-6(7(8)11-4)10-3-2-9-5/h2-3H2,1H3
InChIKeyWJOSWHFBZLHDCM-UHFFFAOYSA-N
XLogP0.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.01
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 89189760 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 89189760?
The IUPAC name of CID 89189760 (CID 89189760) is not available.
What is the SMILES notation for CID 89189760?
The canonical SMILES for CID 89189760 is [B]c1sc(C)c2c1OCCO2.
What is the InChIKey of CID 89189760?
The InChIKey is WJOSWHFBZLHDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO2S/c1-4-5-6(7(8)11-4)10-3-2-9-5/h2-3H2,1H3.
What are the key properties of CID 89189760?
CID 89189760 has a molecular weight of 166.01 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89189760 is sourced from PubChem (CID 89189760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).