CID 161298563

C15H49B3NO3S — CID 161298563

IUPAC—
SMILESC.C.C.CC.CC.CC.CNC.COC.CS(C)(=O)=O.[B].[B].[B]
InChIInChI=1S/C2H7N.C2H6O2S.C2H6O.3C2H6.3CH4.3B/c1-3-2;1-5(2,3)4;1-3-2;3*1-2;;;;;;/h3H,1-2H3;1-2H3;1-2H3;3*1-2H3;3*1H4;;;
InChIKeyHQKJRQADFPOAMM-UHFFFAOYSA-N
MW356.06 g/mol
LogP3.60
Rot. Bonds

About CID 161298563

CID 161298563 (PubChem CID 161298563) has the molecular formula C15H49B3NO3S and a molecular weight of 356.06 g/mol.

Molecular Properties

Compound NameCID 161298563
PubChem CID161298563
Molecular FormulaC15H49B3NO3S
Molecular Weight356.06 g/mol
Exact Mass356.37
IUPAC Name—
SMILESC.C.C.CC.CC.CC.CNC.COC.CS(C)(=O)=O.[B].[B].[B]
InChIInChI=1S/C2H7N.C2H6O2S.C2H6O.3C2H6.3CH4.3B/c1-3-2;1-5(2,3)4;1-3-2;3*1-2;;;;;;/h3H,1-2H3;1-2H3;1-2H3;3*1-2H3;3*1H4;;;
InChIKeyHQKJRQADFPOAMM-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.06
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161298563?
The IUPAC name of CID 161298563 (CID 161298563) is not available.
What is the SMILES notation for CID 161298563?
The canonical SMILES for CID 161298563 is C.C.C.CC.CC.CC.CNC.COC.CS(C)(=O)=O.[B].[B].[B].
What is the InChIKey of CID 161298563?
The InChIKey is HQKJRQADFPOAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7N.C2H6O2S.C2H6O.3C2H6.3CH4.3B/c1-3-2;1-5(2,3)4;1-3-2;3*1-2;;;;;;/h3H,1-2H3;1-2H3;1-2H3;3*1-2H3;3*1H4;;;.
What are the key properties of CID 161298563?
CID 161298563 has a molecular weight of 356.06 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161298563 is sourced from PubChem (CID 161298563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).