CID 174137705

C6H9BS — CID 174137705

IUPAC—
SMILES[B]C1C(S)C2CCC12
InChIInChI=1S/C6H9BS/c7-5-3-1-2-4(3)6(5)8/h3-6,8H,1-2H2
InChIKeyGQQCWEQKVMJBED-UHFFFAOYSA-N
MW124.02 g/mol
LogP1.28
Rot. Bonds

About CID 174137705

CID 174137705 (PubChem CID 174137705) has the molecular formula C6H9BS and a molecular weight of 124.02 g/mol.

Molecular Properties

Compound NameCID 174137705
PubChem CID174137705
Molecular FormulaC6H9BS
Molecular Weight124.02 g/mol
Exact Mass124.05
IUPAC Name—
SMILES[B]C1C(S)C2CCC12
InChIInChI=1S/C6H9BS/c7-5-3-1-2-4(3)6(5)8/h3-6,8H,1-2H2
InChIKeyGQQCWEQKVMJBED-UHFFFAOYSA-N
XLogP1.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.02
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 174137705 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 174137705?
The IUPAC name of CID 174137705 (CID 174137705) is not available.
What is the SMILES notation for CID 174137705?
The canonical SMILES for CID 174137705 is [B]C1C(S)C2CCC12.
What is the InChIKey of CID 174137705?
The InChIKey is GQQCWEQKVMJBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BS/c7-5-3-1-2-4(3)6(5)8/h3-6,8H,1-2H2.
What are the key properties of CID 174137705?
CID 174137705 has a molecular weight of 124.02 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174137705 is sourced from PubChem (CID 174137705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).