CID 59153373

C4H2BNO2S — CID 59153373

IUPAC—
SMILES[B]c1scnc1C(=O)O
InChIInChI=1S/C4H2BNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)
InChIKeyNBRJSPMGBXBOOG-UHFFFAOYSA-N
MW138.94 g/mol
LogP-0.36
Rot. Bonds1

About CID 59153373

CID 59153373 (PubChem CID 59153373) has the molecular formula C4H2BNO2S and a molecular weight of 138.94 g/mol.

Molecular Properties

Compound NameCID 59153373
PubChem CID59153373
Molecular FormulaC4H2BNO2S
Molecular Weight138.94 g/mol
Exact Mass138.99
IUPAC Name—
SMILES[B]c1scnc1C(=O)O
InChIInChI=1S/C4H2BNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)
InChIKeyNBRJSPMGBXBOOG-UHFFFAOYSA-N
XLogP-0.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.94
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
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 59153373?
The IUPAC name of CID 59153373 (CID 59153373) is not available.
What is the SMILES notation for CID 59153373?
The canonical SMILES for CID 59153373 is [B]c1scnc1C(=O)O.
What is the InChIKey of CID 59153373?
The InChIKey is NBRJSPMGBXBOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8).
What are the key properties of CID 59153373?
CID 59153373 has a molecular weight of 138.94 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59153373 is sourced from PubChem (CID 59153373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).