CID 162777734

C7H5BNO2S — CID 162777734

IUPAC—
SMILESO[B]Oc1cc2ccncc2s1
InChIInChI=1S/C7H5BNO2S/c10-8-11-7-3-5-1-2-9-4-6(5)12-7/h1-4,10H
InChIKeyVFOSPAVITXSRCG-UHFFFAOYSA-N
MW178.00 g/mol
LogP1.20
Rot. Bonds2

About CID 162777734

CID 162777734 (PubChem CID 162777734) has the molecular formula C7H5BNO2S and a molecular weight of 178.00 g/mol.

Molecular Properties

Compound NameCID 162777734
PubChem CID162777734
Molecular FormulaC7H5BNO2S
Molecular Weight178.00 g/mol
Exact Mass178.01
IUPAC Name—
SMILESO[B]Oc1cc2ccncc2s1
InChIInChI=1S/C7H5BNO2S/c10-8-11-7-3-5-1-2-9-4-6(5)12-7/h1-4,10H
InChIKeyVFOSPAVITXSRCG-UHFFFAOYSA-N
XLogP1.20
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 51.20
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 162777734?
The IUPAC name of CID 162777734 (CID 162777734) is not available.
What is the SMILES notation for CID 162777734?
The canonical SMILES for CID 162777734 is O[B]Oc1cc2ccncc2s1.
What is the InChIKey of CID 162777734?
The InChIKey is VFOSPAVITXSRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BNO2S/c10-8-11-7-3-5-1-2-9-4-6(5)12-7/h1-4,10H.
What are the key properties of CID 162777734?
CID 162777734 has a molecular weight of 178.00 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777734 is sourced from PubChem (CID 162777734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).