CID 58810943

C11H20BN4O3S — CID 58810943

IUPAC—
SMILESCCS(=O)(=O)[B]CCN(CCO)c1nc(C)nc(C)n1
InChIInChI=1S/C11H20BN4O3S/c1-4-20(18,19)12-5-6-16(7-8-17)11-14-9(2)13-10(3)15-11/h17H,4-8H2,1-3H3
InChIKeyMEXOANRLDDTAEA-UHFFFAOYSA-N
MW299.19 g/mol
LogP-0.24
Rot. Bonds8

About CID 58810943

CID 58810943 (PubChem CID 58810943) has the molecular formula C11H20BN4O3S and a molecular weight of 299.19 g/mol.

Molecular Properties

Compound NameCID 58810943
PubChem CID58810943
Molecular FormulaC11H20BN4O3S
Molecular Weight299.19 g/mol
Exact Mass299.13
IUPAC Name—
SMILESCCS(=O)(=O)[B]CCN(CCO)c1nc(C)nc(C)n1
InChIInChI=1S/C11H20BN4O3S/c1-4-20(18,19)12-5-6-16(7-8-17)11-14-9(2)13-10(3)15-11/h17H,4-8H2,1-3H3
InChIKeyMEXOANRLDDTAEA-UHFFFAOYSA-N
XLogP-0.24
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 58810943?
The IUPAC name of CID 58810943 (CID 58810943) is not available.
What is the SMILES notation for CID 58810943?
The canonical SMILES for CID 58810943 is CCS(=O)(=O)[B]CCN(CCO)c1nc(C)nc(C)n1.
What is the InChIKey of CID 58810943?
The InChIKey is MEXOANRLDDTAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BN4O3S/c1-4-20(18,19)12-5-6-16(7-8-17)11-14-9(2)13-10(3)15-11/h17H,4-8H2,1-3H3.
What are the key properties of CID 58810943?
CID 58810943 has a molecular weight of 299.19 g/mol, XLogP of -0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58810943 is sourced from PubChem (CID 58810943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).