CID 91401428

C13H10BO3S — CID 91401428

IUPAC—
SMILESO=S(c1ccccc1)c1ccc2c(c1)[B]OC2O
InChIInChI=1S/C13H10BO3S/c15-13-11-7-6-10(8-12(11)14-17-13)18(16)9-4-2-1-3-5-9/h1-8,13,15H
InChIKeyUYBQNQVQJGWMEB-UHFFFAOYSA-N
MW257.10 g/mol
LogP1.12
Rot. Bonds2

About CID 91401428

CID 91401428 (PubChem CID 91401428) has the molecular formula C13H10BO3S and a molecular weight of 257.10 g/mol.

Molecular Properties

Compound NameCID 91401428
PubChem CID91401428
Molecular FormulaC13H10BO3S
Molecular Weight257.10 g/mol
Exact Mass257.04
IUPAC Name—
SMILESO=S(c1ccccc1)c1ccc2c(c1)[B]OC2O
InChIInChI=1S/C13H10BO3S/c15-13-11-7-6-10(8-12(11)14-17-13)18(16)9-4-2-1-3-5-9/h1-8,13,15H
InChIKeyUYBQNQVQJGWMEB-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 91401428?
The IUPAC name of CID 91401428 (CID 91401428) is not available.
What is the SMILES notation for CID 91401428?
The canonical SMILES for CID 91401428 is O=S(c1ccccc1)c1ccc2c(c1)[B]OC2O.
What is the InChIKey of CID 91401428?
The InChIKey is UYBQNQVQJGWMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BO3S/c15-13-11-7-6-10(8-12(11)14-17-13)18(16)9-4-2-1-3-5-9/h1-8,13,15H.
What are the key properties of CID 91401428?
CID 91401428 has a molecular weight of 257.10 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91401428 is sourced from PubChem (CID 91401428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).