CID 172823039

C11H8BClS — CID 172823039

IUPAC—
SMILES[B]c1ccc2ccc(Cl)cc2c1SC
InChIInChI=1S/C11H8BClS/c1-14-11-9-6-8(13)4-2-7(9)3-5-10(11)12/h2-6H,1H3
InChIKeyUMDMWVOWAVJMPO-UHFFFAOYSA-N
MW218.52 g/mol
LogP3.01
Rot. Bonds1

About CID 172823039

CID 172823039 (PubChem CID 172823039) has the molecular formula C11H8BClS and a molecular weight of 218.52 g/mol.

Molecular Properties

Compound NameCID 172823039
PubChem CID172823039
Molecular FormulaC11H8BClS
Molecular Weight218.52 g/mol
Exact Mass218.01
IUPAC Name—
SMILES[B]c1ccc2ccc(Cl)cc2c1SC
InChIInChI=1S/C11H8BClS/c1-14-11-9-6-8(13)4-2-7(9)3-5-10(11)12/h2-6H,1H3
InChIKeyUMDMWVOWAVJMPO-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 172823039?
The IUPAC name of CID 172823039 (CID 172823039) is not available.
What is the SMILES notation for CID 172823039?
The canonical SMILES for CID 172823039 is [B]c1ccc2ccc(Cl)cc2c1SC.
What is the InChIKey of CID 172823039?
The InChIKey is UMDMWVOWAVJMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BClS/c1-14-11-9-6-8(13)4-2-7(9)3-5-10(11)12/h2-6H,1H3.
What are the key properties of CID 172823039?
CID 172823039 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 172823039 is sourced from PubChem (CID 172823039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).