CID 153383059

C6H3BN2S2 — CID 153383059

IUPAC—
SMILES[B]c1ccc2[nH]c(=S)sc2n1
InChIInChI=1S/C6H3BN2S2/c7-4-2-1-3-5(9-4)11-6(10)8-3/h1-2H,(H,8,10)
InChIKeyDJJVQAOCCLIEQI-UHFFFAOYSA-N
MW178.05 g/mol
LogP1.15
Rot. Bonds

About CID 153383059

CID 153383059 (PubChem CID 153383059) has the molecular formula C6H3BN2S2 and a molecular weight of 178.05 g/mol.

Molecular Properties

Compound NameCID 153383059
PubChem CID153383059
Molecular FormulaC6H3BN2S2
Molecular Weight178.05 g/mol
Exact Mass177.98
IUPAC Name—
SMILES[B]c1ccc2[nH]c(=S)sc2n1
InChIInChI=1S/C6H3BN2S2/c7-4-2-1-3-5(9-4)11-6(10)8-3/h1-2H,(H,8,10)
InChIKeyDJJVQAOCCLIEQI-UHFFFAOYSA-N
XLogP1.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.05
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153383059?
The IUPAC name of CID 153383059 (CID 153383059) is not available.
What is the SMILES notation for CID 153383059?
The canonical SMILES for CID 153383059 is [B]c1ccc2[nH]c(=S)sc2n1.
What is the InChIKey of CID 153383059?
The InChIKey is DJJVQAOCCLIEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BN2S2/c7-4-2-1-3-5(9-4)11-6(10)8-3/h1-2H,(H,8,10).
What are the key properties of CID 153383059?
CID 153383059 has a molecular weight of 178.05 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153383059 is sourced from PubChem (CID 153383059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).