(6-bromo-3-methoxy-2-pyridinyl) thiocyanate

C7H5BrN2OS — CID 126554402

IUPAC(6-bromo-3-methoxy-2-pyridinyl) thiocyanate
SMILESCOc1ccc(Br)nc1SC#N
InChIInChI=1S/C7H5BrN2OS/c1-11-5-2-3-6(8)10-7(5)12-4-9/h2-3H,1H3
InChIKeyZSHDSAKOMQSLAY-UHFFFAOYSA-N
MW245.10 g/mol
LogP2.43
Rot. Bonds2

About (6-bromo-3-methoxy-2-pyridinyl) thiocyanate

(6-bromo-3-methoxy-2-pyridinyl) thiocyanate (PubChem CID 126554402) has the molecular formula C7H5BrN2OS and a molecular weight of 245.10 g/mol. Its IUPAC name is (6-bromo-3-methoxy-2-pyridinyl) thiocyanate.

Molecular Properties

Compound Name(6-bromo-3-methoxy-2-pyridinyl) thiocyanate
PubChem CID126554402
Molecular FormulaC7H5BrN2OS
Molecular Weight245.10 g/mol
Exact Mass243.93
IUPAC Name(6-bromo-3-methoxy-2-pyridinyl) thiocyanate
SMILESCOc1ccc(Br)nc1SC#N
InChIInChI=1S/C7H5BrN2OS/c1-11-5-2-3-6(8)10-7(5)12-4-9/h2-3H,1H3
InChIKeyZSHDSAKOMQSLAY-UHFFFAOYSA-N
XLogP2.43
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (6-bromo-3-methoxy-2-pyridinyl) thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-methoxy-2-pyridinyl) thiocyanate?
The IUPAC name of (6-bromo-3-methoxy-2-pyridinyl) thiocyanate (CID 126554402) is (6-bromo-3-methoxy-2-pyridinyl) thiocyanate.
What is the SMILES notation for (6-bromo-3-methoxy-2-pyridinyl) thiocyanate?
The canonical SMILES for (6-bromo-3-methoxy-2-pyridinyl) thiocyanate is COc1ccc(Br)nc1SC#N.
What is the InChIKey of (6-bromo-3-methoxy-2-pyridinyl) thiocyanate?
The InChIKey is ZSHDSAKOMQSLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2OS/c1-11-5-2-3-6(8)10-7(5)12-4-9/h2-3H,1H3.
What are the key properties of (6-bromo-3-methoxy-2-pyridinyl) thiocyanate?
(6-bromo-3-methoxy-2-pyridinyl) thiocyanate has a molecular weight of 245.10 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-methoxy-2-pyridinyl) thiocyanate is sourced from PubChem (CID 126554402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).