CID 163579516

C11H9BClS — CID 163579516

IUPAC—
SMILESC[B]c1cc(Cl)ccc1-c1cccs1
InChIInChI=1S/C11H9BClS/c1-12-10-7-8(13)4-5-9(10)11-3-2-6-14-11/h2-7H,1H3
InChIKeyANQDUEIJHWDESM-UHFFFAOYSA-N
MW219.53 g/mol
LogP3.45
Rot. Bonds2

About CID 163579516

CID 163579516 (PubChem CID 163579516) has the molecular formula C11H9BClS and a molecular weight of 219.53 g/mol.

Molecular Properties

Compound NameCID 163579516
PubChem CID163579516
Molecular FormulaC11H9BClS
Molecular Weight219.53 g/mol
Exact Mass219.02
IUPAC Name—
SMILESC[B]c1cc(Cl)ccc1-c1cccs1
InChIInChI=1S/C11H9BClS/c1-12-10-7-8(13)4-5-9(10)11-3-2-6-14-11/h2-7H,1H3
InChIKeyANQDUEIJHWDESM-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.53
LogP ≤ 53.45
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 163579516?
The IUPAC name of CID 163579516 (CID 163579516) is not available.
What is the SMILES notation for CID 163579516?
The canonical SMILES for CID 163579516 is C[B]c1cc(Cl)ccc1-c1cccs1.
What is the InChIKey of CID 163579516?
The InChIKey is ANQDUEIJHWDESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BClS/c1-12-10-7-8(13)4-5-9(10)11-3-2-6-14-11/h2-7H,1H3.
What are the key properties of CID 163579516?
CID 163579516 has a molecular weight of 219.53 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163579516 is sourced from PubChem (CID 163579516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).