CID 166127899

C13H9BN2OS — CID 166127899

IUPAC—
SMILES[B]Cc1csc2nnc(-c3ccccc3O)cc12
InChIInChI=1S/C13H9BN2OS/c14-6-8-7-18-13-10(8)5-11(15-16-13)9-3-1-2-4-12(9)17/h1-5,7,17H,6H2
InChIKeyULTCQXGHSJSAAO-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.73
Rot. Bonds2

About CID 166127899

CID 166127899 (PubChem CID 166127899) has the molecular formula C13H9BN2OS and a molecular weight of 252.11 g/mol.

Molecular Properties

Compound NameCID 166127899
PubChem CID166127899
Molecular FormulaC13H9BN2OS
Molecular Weight252.11 g/mol
Exact Mass252.05
IUPAC Name—
SMILES[B]Cc1csc2nnc(-c3ccccc3O)cc12
InChIInChI=1S/C13H9BN2OS/c14-6-8-7-18-13-10(8)5-11(15-16-13)9-3-1-2-4-12(9)17/h1-5,7,17H,6H2
InChIKeyULTCQXGHSJSAAO-UHFFFAOYSA-N
XLogP2.73
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.73
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 166127899?
The IUPAC name of CID 166127899 (CID 166127899) is not available.
What is the SMILES notation for CID 166127899?
The canonical SMILES for CID 166127899 is [B]Cc1csc2nnc(-c3ccccc3O)cc12.
What is the InChIKey of CID 166127899?
The InChIKey is ULTCQXGHSJSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BN2OS/c14-6-8-7-18-13-10(8)5-11(15-16-13)9-3-1-2-4-12(9)17/h1-5,7,17H,6H2.
What are the key properties of CID 166127899?
CID 166127899 has a molecular weight of 252.11 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166127899 is sourced from PubChem (CID 166127899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).