CID 168943250

C8H9BN2S — CID 168943250

IUPAC—
SMILES[B]c1cnc(C2CCSC2)nc1
InChIInChI=1S/C8H9BN2S/c9-7-3-10-8(11-4-7)6-1-2-12-5-6/h3-4,6H,1-2,5H2
InChIKeyGFQRUFVCMXGHSS-UHFFFAOYSA-N
MW176.05 g/mol
LogP0.49
Rot. Bonds1

About CID 168943250

CID 168943250 (PubChem CID 168943250) has the molecular formula C8H9BN2S and a molecular weight of 176.05 g/mol.

Molecular Properties

Compound NameCID 168943250
PubChem CID168943250
Molecular FormulaC8H9BN2S
Molecular Weight176.05 g/mol
Exact Mass176.06
IUPAC Name—
SMILES[B]c1cnc(C2CCSC2)nc1
InChIInChI=1S/C8H9BN2S/c9-7-3-10-8(11-4-7)6-1-2-12-5-6/h3-4,6H,1-2,5H2
InChIKeyGFQRUFVCMXGHSS-UHFFFAOYSA-N
XLogP0.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.05
LogP ≤ 50.49
H-Bond Donors ≤ 50
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 168943250?
The IUPAC name of CID 168943250 (CID 168943250) is not available.
What is the SMILES notation for CID 168943250?
The canonical SMILES for CID 168943250 is [B]c1cnc(C2CCSC2)nc1.
What is the InChIKey of CID 168943250?
The InChIKey is GFQRUFVCMXGHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2S/c9-7-3-10-8(11-4-7)6-1-2-12-5-6/h3-4,6H,1-2,5H2.
What are the key properties of CID 168943250?
CID 168943250 has a molecular weight of 176.05 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168943250 is sourced from PubChem (CID 168943250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).