CID 170726247

C8H8BN2S — CID 170726247

IUPAC—
SMILESC[B]c1nc2cc(C)ncc2s1
InChIInChI=1S/C8H8BN2S/c1-5-3-6-7(4-10-5)12-8(9-2)11-6/h3-4H,1-2H3
InChIKeyIQAYEUKVDGRCEN-UHFFFAOYSA-N
MW175.04 g/mol
LogP1.38
Rot. Bonds1

About CID 170726247

CID 170726247 (PubChem CID 170726247) has the molecular formula C8H8BN2S and a molecular weight of 175.04 g/mol.

Molecular Properties

Compound NameCID 170726247
PubChem CID170726247
Molecular FormulaC8H8BN2S
Molecular Weight175.04 g/mol
Exact Mass175.05
IUPAC Name—
SMILESC[B]c1nc2cc(C)ncc2s1
InChIInChI=1S/C8H8BN2S/c1-5-3-6-7(4-10-5)12-8(9-2)11-6/h3-4H,1-2H3
InChIKeyIQAYEUKVDGRCEN-UHFFFAOYSA-N
XLogP1.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.04
LogP ≤ 51.38
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 170726247?
The IUPAC name of CID 170726247 (CID 170726247) is not available.
What is the SMILES notation for CID 170726247?
The canonical SMILES for CID 170726247 is C[B]c1nc2cc(C)ncc2s1.
What is the InChIKey of CID 170726247?
The InChIKey is IQAYEUKVDGRCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BN2S/c1-5-3-6-7(4-10-5)12-8(9-2)11-6/h3-4H,1-2H3.
What are the key properties of CID 170726247?
CID 170726247 has a molecular weight of 175.04 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170726247 is sourced from PubChem (CID 170726247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).