CID 167506720

C8H9BN2S — CID 167506720

IUPAC—
SMILES[H]/N=C/c1ncc([B])cc1SCC
InChIInChI=1S/C8H9BN2S/c1-2-12-8-3-6(9)5-11-7(8)4-10/h3-5,10H,2H2,1H3/b10-4+
InChIKeyVOVIIOZLFFUHRT-ONNFQVAWSA-N
MW176.05 g/mol
LogP0.99
Rot. Bonds3

About CID 167506720

CID 167506720 (PubChem CID 167506720) has the molecular formula C8H9BN2S and a molecular weight of 176.05 g/mol.

Molecular Properties

Compound NameCID 167506720
PubChem CID167506720
Molecular FormulaC8H9BN2S
Molecular Weight176.05 g/mol
Exact Mass176.06
IUPAC Name—
SMILES[H]/N=C/c1ncc([B])cc1SCC
InChIInChI=1S/C8H9BN2S/c1-2-12-8-3-6(9)5-11-7(8)4-10/h3-5,10H,2H2,1H3/b10-4+
InChIKeyVOVIIOZLFFUHRT-ONNFQVAWSA-N
XLogP0.99
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.05
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167506720?
The IUPAC name of CID 167506720 (CID 167506720) is not available.
What is the SMILES notation for CID 167506720?
The canonical SMILES for CID 167506720 is [H]/N=C/c1ncc([B])cc1SCC.
What is the InChIKey of CID 167506720?
The InChIKey is VOVIIOZLFFUHRT-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9BN2S/c1-2-12-8-3-6(9)5-11-7(8)4-10/h3-5,10H,2H2,1H3/b10-4+.
What are the key properties of CID 167506720?
CID 167506720 has a molecular weight of 176.05 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167506720 is sourced from PubChem (CID 167506720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).