CID 175606657

C9H5BO2S — CID 175606657

IUPAC—
SMILES[B]C(=O)Oc1cc2ccccc2s1
InChIInChI=1S/C9H5BO2S/c10-9(11)12-8-5-6-3-1-2-4-7(6)13-8/h1-5H
InChIKeyLQNBPDACYAPQKM-UHFFFAOYSA-N
MW188.02 g/mol
LogP2.57
Rot. Bonds1

About CID 175606657

CID 175606657 (PubChem CID 175606657) has the molecular formula C9H5BO2S and a molecular weight of 188.02 g/mol.

Molecular Properties

Compound NameCID 175606657
PubChem CID175606657
Molecular FormulaC9H5BO2S
Molecular Weight188.02 g/mol
Exact Mass188.01
IUPAC Name—
SMILES[B]C(=O)Oc1cc2ccccc2s1
InChIInChI=1S/C9H5BO2S/c10-9(11)12-8-5-6-3-1-2-4-7(6)13-8/h1-5H
InChIKeyLQNBPDACYAPQKM-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.02
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 175606657?
The IUPAC name of CID 175606657 (CID 175606657) is not available.
What is the SMILES notation for CID 175606657?
The canonical SMILES for CID 175606657 is [B]C(=O)Oc1cc2ccccc2s1.
What is the InChIKey of CID 175606657?
The InChIKey is LQNBPDACYAPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BO2S/c10-9(11)12-8-5-6-3-1-2-4-7(6)13-8/h1-5H.
What are the key properties of CID 175606657?
CID 175606657 has a molecular weight of 188.02 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175606657 is sourced from PubChem (CID 175606657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).