CID 178048782

C8H5BClNOS — CID 178048782

IUPAC—
SMILES[B]c1cc(OC)cc2sc(Cl)nc12
InChIInChI=1S/C8H5BClNOS/c1-12-4-2-5(9)7-6(3-4)13-8(10)11-7/h2-3H,1H3
InChIKeyYHCCZXWQIGBYMM-UHFFFAOYSA-N
MW209.47 g/mol
LogP1.75
Rot. Bonds1

About CID 178048782

CID 178048782 (PubChem CID 178048782) has the molecular formula C8H5BClNOS and a molecular weight of 209.47 g/mol.

Molecular Properties

Compound NameCID 178048782
PubChem CID178048782
Molecular FormulaC8H5BClNOS
Molecular Weight209.47 g/mol
Exact Mass208.99
IUPAC Name—
SMILES[B]c1cc(OC)cc2sc(Cl)nc12
InChIInChI=1S/C8H5BClNOS/c1-12-4-2-5(9)7-6(3-4)13-8(10)11-7/h2-3H,1H3
InChIKeyYHCCZXWQIGBYMM-UHFFFAOYSA-N
XLogP1.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.47
LogP ≤ 51.75
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 178048782?
The IUPAC name of CID 178048782 (CID 178048782) is not available.
What is the SMILES notation for CID 178048782?
The canonical SMILES for CID 178048782 is [B]c1cc(OC)cc2sc(Cl)nc12.
What is the InChIKey of CID 178048782?
The InChIKey is YHCCZXWQIGBYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BClNOS/c1-12-4-2-5(9)7-6(3-4)13-8(10)11-7/h2-3H,1H3.
What are the key properties of CID 178048782?
CID 178048782 has a molecular weight of 209.47 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178048782 is sourced from PubChem (CID 178048782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).