CID 58455813

C6H4BO2S2 — CID 58455813

IUPAC—
SMILESO[B]Oc1cc2sccc2s1
InChIInChI=1S/C6H4BO2S2/c8-7-9-6-3-5-4(11-6)1-2-10-5/h1-3,8H
InChIKeyOCQWHRDVADJECB-UHFFFAOYSA-N
MW183.04 g/mol
LogP1.87
Rot. Bonds2

About CID 58455813

CID 58455813 (PubChem CID 58455813) has the molecular formula C6H4BO2S2 and a molecular weight of 183.04 g/mol.

Molecular Properties

Compound NameCID 58455813
PubChem CID58455813
Molecular FormulaC6H4BO2S2
Molecular Weight183.04 g/mol
Exact Mass182.97
IUPAC Name—
SMILESO[B]Oc1cc2sccc2s1
InChIInChI=1S/C6H4BO2S2/c8-7-9-6-3-5-4(11-6)1-2-10-5/h1-3,8H
InChIKeyOCQWHRDVADJECB-UHFFFAOYSA-N
XLogP1.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 51.87
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 58455813?
The IUPAC name of CID 58455813 (CID 58455813) is not available.
What is the SMILES notation for CID 58455813?
The canonical SMILES for CID 58455813 is O[B]Oc1cc2sccc2s1.
What is the InChIKey of CID 58455813?
The InChIKey is OCQWHRDVADJECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BO2S2/c8-7-9-6-3-5-4(11-6)1-2-10-5/h1-3,8H.
What are the key properties of CID 58455813?
CID 58455813 has a molecular weight of 183.04 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58455813 is sourced from PubChem (CID 58455813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).