CID 18504239

C5H6BO3S — CID 18504239

IUPAC—
SMILESO=Cc1cccs1.O[B]O
InChIInChI=1S/C5H4OS.BH2O2/c6-4-5-2-1-3-7-5;2-1-3/h1-4H;2-3H
InChIKeyOVFTZEFVUHJNNY-UHFFFAOYSA-N
MW156.98 g/mol
LogP0.07
Rot. Bonds1

About CID 18504239

CID 18504239 (PubChem CID 18504239) has the molecular formula C5H6BO3S and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 18504239
PubChem CID18504239
Molecular FormulaC5H6BO3S
Molecular Weight156.98 g/mol
Exact Mass157.01
IUPAC Name—
SMILESO=Cc1cccs1.O[B]O
InChIInChI=1S/C5H4OS.BH2O2/c6-4-5-2-1-3-7-5;2-1-3/h1-4H;2-3H
InChIKeyOVFTZEFVUHJNNY-UHFFFAOYSA-N
XLogP0.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2-phenyl-3-thiophen-2-ylprop-2-enal
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Frequently Asked Questions

What is the IUPAC name of CID 18504239?
The IUPAC name of CID 18504239 (CID 18504239) is not available.
What is the SMILES notation for CID 18504239?
The canonical SMILES for CID 18504239 is O=Cc1cccs1.O[B]O.
What is the InChIKey of CID 18504239?
The InChIKey is OVFTZEFVUHJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4OS.BH2O2/c6-4-5-2-1-3-7-5;2-1-3/h1-4H;2-3H.
What are the key properties of CID 18504239?
CID 18504239 has a molecular weight of 156.98 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18504239 is sourced from PubChem (CID 18504239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).