CID 87822296

C13H9Cl3N2S — CID 87822296

IUPAC—
SMILESClC1=Nc2ccccc2Sc2ccccc21.ClNCl
InChIInChI=1S/C13H8ClNS.Cl2HN/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13;1-3-2/h1-8H;3H
InChIKeyYFPRNLFNEXUIMB-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.35
Rot. Bonds

About CID 87822296

CID 87822296 (PubChem CID 87822296) has the molecular formula C13H9Cl3N2S and a molecular weight of 331.66 g/mol.

Molecular Properties

Compound NameCID 87822296
PubChem CID87822296
Molecular FormulaC13H9Cl3N2S
Molecular Weight331.66 g/mol
Exact Mass329.96
IUPAC Name—
SMILESClC1=Nc2ccccc2Sc2ccccc21.ClNCl
InChIInChI=1S/C13H8ClNS.Cl2HN/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13;1-3-2/h1-8H;3H
InChIKeyYFPRNLFNEXUIMB-UHFFFAOYSA-N
XLogP5.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87822296?
The IUPAC name of CID 87822296 (CID 87822296) is not available.
What is the SMILES notation for CID 87822296?
The canonical SMILES for CID 87822296 is ClC1=Nc2ccccc2Sc2ccccc21.ClNCl.
What is the InChIKey of CID 87822296?
The InChIKey is YFPRNLFNEXUIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNS.Cl2HN/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13;1-3-2/h1-8H;3H.
What are the key properties of CID 87822296?
CID 87822296 has a molecular weight of 331.66 g/mol, XLogP of 5.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87822296 is sourced from PubChem (CID 87822296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).