CID 89062304

C8H6BN3OS — CID 89062304

IUPAC—
SMILES[B]c1cc2cnc(SC)nc2[nH]c1=O
InChIInChI=1S/C8H6BN3OS/c1-14-8-10-3-4-2-5(9)7(13)11-6(4)12-8/h2-3H,1H3,(H,10,11,12,13)
InChIKeyRRVSTTKPPRIEST-UHFFFAOYSA-N
MW203.03 g/mol
LogP-0.17
Rot. Bonds1

About CID 89062304

CID 89062304 (PubChem CID 89062304) has the molecular formula C8H6BN3OS and a molecular weight of 203.03 g/mol.

Molecular Properties

Compound NameCID 89062304
PubChem CID89062304
Molecular FormulaC8H6BN3OS
Molecular Weight203.03 g/mol
Exact Mass203.03
IUPAC Name—
SMILES[B]c1cc2cnc(SC)nc2[nH]c1=O
InChIInChI=1S/C8H6BN3OS/c1-14-8-10-3-4-2-5(9)7(13)11-6(4)12-8/h2-3H,1H3,(H,10,11,12,13)
InChIKeyRRVSTTKPPRIEST-UHFFFAOYSA-N
XLogP-0.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 89062304?
The IUPAC name of CID 89062304 (CID 89062304) is not available.
What is the SMILES notation for CID 89062304?
The canonical SMILES for CID 89062304 is [B]c1cc2cnc(SC)nc2[nH]c1=O.
What is the InChIKey of CID 89062304?
The InChIKey is RRVSTTKPPRIEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BN3OS/c1-14-8-10-3-4-2-5(9)7(13)11-6(4)12-8/h2-3H,1H3,(H,10,11,12,13).
What are the key properties of CID 89062304?
CID 89062304 has a molecular weight of 203.03 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89062304 is sourced from PubChem (CID 89062304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).