CID 20677091

C6H7BN2O2S — CID 20677091

IUPAC—
SMILES[B]C(C)S(=O)(=O)c1cnccn1
InChIInChI=1S/C6H7BN2O2S/c1-5(7)12(10,11)6-4-8-2-3-9-6/h2-5H,1H3
InChIKeyKNQGQWXCWXZPQH-UHFFFAOYSA-N
MW182.01 g/mol
LogP-0.24
Rot. Bonds2

About CID 20677091

CID 20677091 (PubChem CID 20677091) has the molecular formula C6H7BN2O2S and a molecular weight of 182.01 g/mol.

Molecular Properties

Compound NameCID 20677091
PubChem CID20677091
Molecular FormulaC6H7BN2O2S
Molecular Weight182.01 g/mol
Exact Mass182.03
IUPAC Name—
SMILES[B]C(C)S(=O)(=O)c1cnccn1
InChIInChI=1S/C6H7BN2O2S/c1-5(7)12(10,11)6-4-8-2-3-9-6/h2-5H,1H3
InChIKeyKNQGQWXCWXZPQH-UHFFFAOYSA-N
XLogP-0.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.01
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 20677091 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 20677091?
The IUPAC name of CID 20677091 (CID 20677091) is not available.
What is the SMILES notation for CID 20677091?
The canonical SMILES for CID 20677091 is [B]C(C)S(=O)(=O)c1cnccn1.
What is the InChIKey of CID 20677091?
The InChIKey is KNQGQWXCWXZPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2O2S/c1-5(7)12(10,11)6-4-8-2-3-9-6/h2-5H,1H3.
What are the key properties of CID 20677091?
CID 20677091 has a molecular weight of 182.01 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20677091 is sourced from PubChem (CID 20677091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).