CID 89301487

C7H5BN2S — CID 89301487

IUPAC—
SMILES[B]c1cccc2c1cnn2S
InChIInChI=1S/C7H5BN2S/c8-6-2-1-3-7-5(6)4-9-10(7)11/h1-4,11H
InChIKeyFKYJPNHQWWVQON-UHFFFAOYSA-N
MW160.01 g/mol
LogP0.52
Rot. Bonds

About CID 89301487

CID 89301487 (PubChem CID 89301487) has the molecular formula C7H5BN2S and a molecular weight of 160.01 g/mol.

Molecular Properties

Compound NameCID 89301487
PubChem CID89301487
Molecular FormulaC7H5BN2S
Molecular Weight160.01 g/mol
Exact Mass160.03
IUPAC Name—
SMILES[B]c1cccc2c1cnn2S
InChIInChI=1S/C7H5BN2S/c8-6-2-1-3-7-5(6)4-9-10(7)11/h1-4,11H
InChIKeyFKYJPNHQWWVQON-UHFFFAOYSA-N
XLogP0.52
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.01
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89301487?
The IUPAC name of CID 89301487 (CID 89301487) is not available.
What is the SMILES notation for CID 89301487?
The canonical SMILES for CID 89301487 is [B]c1cccc2c1cnn2S.
What is the InChIKey of CID 89301487?
The InChIKey is FKYJPNHQWWVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BN2S/c8-6-2-1-3-7-5(6)4-9-10(7)11/h1-4,11H.
What are the key properties of CID 89301487?
CID 89301487 has a molecular weight of 160.01 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89301487 is sourced from PubChem (CID 89301487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).