CID 89121671

C4H3B2NS2 — CID 89121671

IUPAC—
SMILES[B]SC(S[B])=C(C)C#N
InChIInChI=1S/C4H3B2NS2/c1-3(2-7)4(8-5)9-6/h1H3
InChIKeyWJXOWRZSFRDJSX-UHFFFAOYSA-N
MW150.83 g/mol
LogP1.37
Rot. Bonds2

About CID 89121671

CID 89121671 (PubChem CID 89121671) has the molecular formula C4H3B2NS2 and a molecular weight of 150.83 g/mol.

Molecular Properties

Compound NameCID 89121671
PubChem CID89121671
Molecular FormulaC4H3B2NS2
Molecular Weight150.83 g/mol
Exact Mass150.99
IUPAC Name—
SMILES[B]SC(S[B])=C(C)C#N
InChIInChI=1S/C4H3B2NS2/c1-3(2-7)4(8-5)9-6/h1H3
InChIKeyWJXOWRZSFRDJSX-UHFFFAOYSA-N
XLogP1.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.83
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89121671?
The IUPAC name of CID 89121671 (CID 89121671) is not available.
What is the SMILES notation for CID 89121671?
The canonical SMILES for CID 89121671 is [B]SC(S[B])=C(C)C#N.
What is the InChIKey of CID 89121671?
The InChIKey is WJXOWRZSFRDJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3B2NS2/c1-3(2-7)4(8-5)9-6/h1H3.
What are the key properties of CID 89121671?
CID 89121671 has a molecular weight of 150.83 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89121671 is sourced from PubChem (CID 89121671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).