CID 174141612

C8H8BNO4S — CID 174141612

IUPAC—
SMILES[B]OC(=O)c1ccnc(CS(C)(=O)=O)c1
InChIInChI=1S/C8H8BNO4S/c1-15(12,13)5-7-4-6(2-3-10-7)8(11)14-9/h2-4H,5H2,1H3
InChIKeyKTKZEDWPMPALTC-UHFFFAOYSA-N
MW225.03 g/mol
LogP-0.13
Rot. Bonds3

About CID 174141612

CID 174141612 (PubChem CID 174141612) has the molecular formula C8H8BNO4S and a molecular weight of 225.03 g/mol.

Molecular Properties

Compound NameCID 174141612
PubChem CID174141612
Molecular FormulaC8H8BNO4S
Molecular Weight225.03 g/mol
Exact Mass225.03
IUPAC Name—
SMILES[B]OC(=O)c1ccnc(CS(C)(=O)=O)c1
InChIInChI=1S/C8H8BNO4S/c1-15(12,13)5-7-4-6(2-3-10-7)8(11)14-9/h2-4H,5H2,1H3
InChIKeyKTKZEDWPMPALTC-UHFFFAOYSA-N
XLogP-0.13
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 5-0.13
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 174141612?
The IUPAC name of CID 174141612 (CID 174141612) is not available.
What is the SMILES notation for CID 174141612?
The canonical SMILES for CID 174141612 is [B]OC(=O)c1ccnc(CS(C)(=O)=O)c1.
What is the InChIKey of CID 174141612?
The InChIKey is KTKZEDWPMPALTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO4S/c1-15(12,13)5-7-4-6(2-3-10-7)8(11)14-9/h2-4H,5H2,1H3.
What are the key properties of CID 174141612?
CID 174141612 has a molecular weight of 225.03 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174141612 is sourced from PubChem (CID 174141612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).