CID 123554680

C3H3BN2OS — CID 123554680

IUPAC—
SMILES[B]c1csc(ON)n1
InChIInChI=1S/C3H3BN2OS/c4-2-1-8-3(6-2)7-5/h1H,5H2
InChIKeyYOTOLZJXDHCOBS-UHFFFAOYSA-N
MW125.95 g/mol
LogP-0.81
Rot. Bonds1

About CID 123554680

CID 123554680 (PubChem CID 123554680) has the molecular formula C3H3BN2OS and a molecular weight of 125.95 g/mol.

Molecular Properties

Compound NameCID 123554680
PubChem CID123554680
Molecular FormulaC3H3BN2OS
Molecular Weight125.95 g/mol
Exact Mass126.01
IUPAC Name—
SMILES[B]c1csc(ON)n1
InChIInChI=1S/C3H3BN2OS/c4-2-1-8-3(6-2)7-5/h1H,5H2
InChIKeyYOTOLZJXDHCOBS-UHFFFAOYSA-N
XLogP-0.81
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.95
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123554680?
The IUPAC name of CID 123554680 (CID 123554680) is not available.
What is the SMILES notation for CID 123554680?
The canonical SMILES for CID 123554680 is [B]c1csc(ON)n1.
What is the InChIKey of CID 123554680?
The InChIKey is YOTOLZJXDHCOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BN2OS/c4-2-1-8-3(6-2)7-5/h1H,5H2.
What are the key properties of CID 123554680?
CID 123554680 has a molecular weight of 125.95 g/mol, XLogP of -0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123554680 is sourced from PubChem (CID 123554680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).