CID 22977915

C11H14BNOS — CID 22977915

IUPAC—
SMILES[B]SOCC1CNCC1c1ccccc1
InChIInChI=1S/C11H14BNOS/c12-15-14-8-10-6-13-7-11(10)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2
InChIKeyJAPQJIKMBJOJPY-UHFFFAOYSA-N
MW219.12 g/mol
LogP1.74
Rot. Bonds4

About CID 22977915

CID 22977915 (PubChem CID 22977915) has the molecular formula C11H14BNOS and a molecular weight of 219.12 g/mol.

Molecular Properties

Compound NameCID 22977915
PubChem CID22977915
Molecular FormulaC11H14BNOS
Molecular Weight219.12 g/mol
Exact Mass219.09
IUPAC Name—
SMILES[B]SOCC1CNCC1c1ccccc1
InChIInChI=1S/C11H14BNOS/c12-15-14-8-10-6-13-7-11(10)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2
InChIKeyJAPQJIKMBJOJPY-UHFFFAOYSA-N
XLogP1.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 22977915?
The IUPAC name of CID 22977915 (CID 22977915) is not available.
What is the SMILES notation for CID 22977915?
The canonical SMILES for CID 22977915 is [B]SOCC1CNCC1c1ccccc1.
What is the InChIKey of CID 22977915?
The InChIKey is JAPQJIKMBJOJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNOS/c12-15-14-8-10-6-13-7-11(10)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2.
What are the key properties of CID 22977915?
CID 22977915 has a molecular weight of 219.12 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22977915 is sourced from PubChem (CID 22977915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).