CID 89189914

C11H9BS2 — CID 89189914

IUPAC—
SMILES[B]c1ccc(-c2sccc2SC)cc1
InChIInChI=1S/C11H9BS2/c1-13-10-6-7-14-11(10)8-2-4-9(12)5-3-8/h2-7H,1H3
InChIKeyPCTQSCCTQJNGOO-UHFFFAOYSA-N
MW216.14 g/mol
LogP2.93
Rot. Bonds2

About CID 89189914

CID 89189914 (PubChem CID 89189914) has the molecular formula C11H9BS2 and a molecular weight of 216.14 g/mol.

Molecular Properties

Compound NameCID 89189914
PubChem CID89189914
Molecular FormulaC11H9BS2
Molecular Weight216.14 g/mol
Exact Mass216.02
IUPAC Name—
SMILES[B]c1ccc(-c2sccc2SC)cc1
InChIInChI=1S/C11H9BS2/c1-13-10-6-7-14-11(10)8-2-4-9(12)5-3-8/h2-7H,1H3
InChIKeyPCTQSCCTQJNGOO-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 89189914?
The IUPAC name of CID 89189914 (CID 89189914) is not available.
What is the SMILES notation for CID 89189914?
The canonical SMILES for CID 89189914 is [B]c1ccc(-c2sccc2SC)cc1.
What is the InChIKey of CID 89189914?
The InChIKey is PCTQSCCTQJNGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BS2/c1-13-10-6-7-14-11(10)8-2-4-9(12)5-3-8/h2-7H,1H3.
What are the key properties of CID 89189914?
CID 89189914 has a molecular weight of 216.14 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89189914 is sourced from PubChem (CID 89189914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).