CID 89121331

C17H13BCl2N2O2S — CID 89121331

IUPAC—
SMILES[B]CC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13BCl2N2O2S/c18-8-14(23)16-15(11-2-1-10(19)7-13(11)20)12(9-21)17(25-16)22-3-5-24-6-4-22/h1-2,7H,3-6,8H2
InChIKeyKJYYKWSPSYDFKF-UHFFFAOYSA-N
MW391.09 g/mol
LogP4.20
Rot. Bonds4

About CID 89121331

CID 89121331 (PubChem CID 89121331) has the molecular formula C17H13BCl2N2O2S and a molecular weight of 391.09 g/mol.

Molecular Properties

Compound NameCID 89121331
PubChem CID89121331
Molecular FormulaC17H13BCl2N2O2S
Molecular Weight391.09 g/mol
Exact Mass390.02
IUPAC Name—
SMILES[B]CC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13BCl2N2O2S/c18-8-14(23)16-15(11-2-1-10(19)7-13(11)20)12(9-21)17(25-16)22-3-5-24-6-4-22/h1-2,7H,3-6,8H2
InChIKeyKJYYKWSPSYDFKF-UHFFFAOYSA-N
XLogP4.20
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.09
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 89121331?
The IUPAC name of CID 89121331 (CID 89121331) is not available.
What is the SMILES notation for CID 89121331?
The canonical SMILES for CID 89121331 is [B]CC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of CID 89121331?
The InChIKey is KJYYKWSPSYDFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BCl2N2O2S/c18-8-14(23)16-15(11-2-1-10(19)7-13(11)20)12(9-21)17(25-16)22-3-5-24-6-4-22/h1-2,7H,3-6,8H2.
What are the key properties of CID 89121331?
CID 89121331 has a molecular weight of 391.09 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89121331 is sourced from PubChem (CID 89121331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).