CID 88946924

C8H9BClNO2S2 — CID 88946924

IUPAC—
SMILES[B]c1sc(S(=O)(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C8H9BClNO2S2/c9-8-6(10)5-7(14-8)15(12,13)11-3-1-2-4-11/h5H,1-4H2
InChIKeyOVQLVYWWYJBJBW-UHFFFAOYSA-N
MW261.56 g/mol
LogP0.98
Rot. Bonds2

About CID 88946924

CID 88946924 (PubChem CID 88946924) has the molecular formula C8H9BClNO2S2 and a molecular weight of 261.56 g/mol.

Molecular Properties

Compound NameCID 88946924
PubChem CID88946924
Molecular FormulaC8H9BClNO2S2
Molecular Weight261.56 g/mol
Exact Mass260.99
IUPAC Name—
SMILES[B]c1sc(S(=O)(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C8H9BClNO2S2/c9-8-6(10)5-7(14-8)15(12,13)11-3-1-2-4-11/h5H,1-4H2
InChIKeyOVQLVYWWYJBJBW-UHFFFAOYSA-N
XLogP0.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.56
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 88946924?
The IUPAC name of CID 88946924 (CID 88946924) is not available.
What is the SMILES notation for CID 88946924?
The canonical SMILES for CID 88946924 is [B]c1sc(S(=O)(=O)N2CCCC2)cc1Cl.
What is the InChIKey of CID 88946924?
The InChIKey is OVQLVYWWYJBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BClNO2S2/c9-8-6(10)5-7(14-8)15(12,13)11-3-1-2-4-11/h5H,1-4H2.
What are the key properties of CID 88946924?
CID 88946924 has a molecular weight of 261.56 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88946924 is sourced from PubChem (CID 88946924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).