CID 140734890

C9H15BNO2S — CID 140734890

IUPAC—
SMILESCC(=O)SCC1CCN([B]C=O)CC1
InChIInChI=1S/C9H15BNO2S/c1-8(13)14-6-9-2-4-11(5-3-9)10-7-12/h7,9H,2-6H2,1H3
InChIKeyRBTKQQLFJIFFIO-UHFFFAOYSA-N
MW212.10 g/mol
LogP0.79
Rot. Bonds4

About CID 140734890

CID 140734890 (PubChem CID 140734890) has the molecular formula C9H15BNO2S and a molecular weight of 212.10 g/mol.

Molecular Properties

Compound NameCID 140734890
PubChem CID140734890
Molecular FormulaC9H15BNO2S
Molecular Weight212.10 g/mol
Exact Mass212.09
IUPAC Name—
SMILESCC(=O)SCC1CCN([B]C=O)CC1
InChIInChI=1S/C9H15BNO2S/c1-8(13)14-6-9-2-4-11(5-3-9)10-7-12/h7,9H,2-6H2,1H3
InChIKeyRBTKQQLFJIFFIO-UHFFFAOYSA-N
XLogP0.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.10
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140734890?
The IUPAC name of CID 140734890 (CID 140734890) is not available.
What is the SMILES notation for CID 140734890?
The canonical SMILES for CID 140734890 is CC(=O)SCC1CCN([B]C=O)CC1.
What is the InChIKey of CID 140734890?
The InChIKey is RBTKQQLFJIFFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BNO2S/c1-8(13)14-6-9-2-4-11(5-3-9)10-7-12/h7,9H,2-6H2,1H3.
What are the key properties of CID 140734890?
CID 140734890 has a molecular weight of 212.10 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140734890 is sourced from PubChem (CID 140734890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).