CID 172751571

C11H8BClS — CID 172751571

IUPAC—
SMILES[B]c1ccc2cc(Cl)ccc2c1SC
InChIInChI=1S/C11H8BClS/c1-14-11-9-4-3-8(13)6-7(9)2-5-10(11)12/h2-6H,1H3
InChIKeyKLFUBFQFMLOQJA-UHFFFAOYSA-N
MW218.52 g/mol
LogP3.01
Rot. Bonds1

About CID 172751571

CID 172751571 (PubChem CID 172751571) has the molecular formula C11H8BClS and a molecular weight of 218.52 g/mol.

Molecular Properties

Compound NameCID 172751571
PubChem CID172751571
Molecular FormulaC11H8BClS
Molecular Weight218.52 g/mol
Exact Mass218.01
IUPAC Name—
SMILES[B]c1ccc2cc(Cl)ccc2c1SC
InChIInChI=1S/C11H8BClS/c1-14-11-9-4-3-8(13)6-7(9)2-5-10(11)12/h2-6H,1H3
InChIKeyKLFUBFQFMLOQJA-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 172751571?
The IUPAC name of CID 172751571 (CID 172751571) is not available.
What is the SMILES notation for CID 172751571?
The canonical SMILES for CID 172751571 is [B]c1ccc2cc(Cl)ccc2c1SC.
What is the InChIKey of CID 172751571?
The InChIKey is KLFUBFQFMLOQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BClS/c1-14-11-9-4-3-8(13)6-7(9)2-5-10(11)12/h2-6H,1H3.
What are the key properties of CID 172751571?
CID 172751571 has a molecular weight of 218.52 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172751571 is sourced from PubChem (CID 172751571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).