2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole

C12H8O3S2Sb2 — CID 16693641

IUPAC2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole
SMILESc1ccc2c(c1)O[Sb](O[Sb]1Oc3ccccc3S1)S2
InChIInChI=1S/2C6H6OS.O.2Sb/c2*7-5-3-1-2-4-6(5)8;;;/h2*1-4,7-8H;;;/q;;;2*+2/p-4
InChIKeyOVTKPBXPHBVMSF-UHFFFAOYSA-J
MW507.85 g/mol
LogP3.34
Rot. Bonds2

About 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole

2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole (PubChem CID 16693641) has the molecular formula C12H8O3S2Sb2 and a molecular weight of 507.85 g/mol. Its IUPAC name is 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole.

Molecular Properties

Compound Name2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole
PubChem CID16693641
Molecular FormulaC12H8O3S2Sb2
Molecular Weight507.85 g/mol
Exact Mass505.80
IUPAC Name2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole
SMILESc1ccc2c(c1)O[Sb](O[Sb]1Oc3ccccc3S1)S2
InChIInChI=1S/2C6H6OS.O.2Sb/c2*7-5-3-1-2-4-6(5)8;;;/h2*1-4,7-8H;;;/q;;;2*+2/p-4
InChIKeyOVTKPBXPHBVMSF-UHFFFAOYSA-J
XLogP3.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole?
The IUPAC name of 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole (CID 16693641) is 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole.
What is the SMILES notation for 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole?
The canonical SMILES for 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole is c1ccc2c(c1)O[Sb](O[Sb]1Oc3ccccc3S1)S2.
What is the InChIKey of 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole?
The InChIKey is OVTKPBXPHBVMSF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H6OS.O.2Sb/c2*7-5-3-1-2-4-6(5)8;;;/h2*1-4,7-8H;;;/q;;;2*+2/p-4.
What are the key properties of 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole?
2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole has a molecular weight of 507.85 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,2-benzoxathiastibol-2-yloxy)-1,3,2-benzoxathiastibole is sourced from PubChem (CID 16693641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).