4-isoselenocyanatobutylbenzene

C11H13NSe — CID 25015746

IUPAC4-isoselenocyanatobutylbenzene
SMILES[Se]=C=NCCCCc1ccccc1
InChIInChI=1S/C11H13NSe/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyNMPQIJIERCLTOG-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.08
Rot. Bonds5

About 4-isoselenocyanatobutylbenzene

4-isoselenocyanatobutylbenzene (PubChem CID 25015746) has the molecular formula C11H13NSe and a molecular weight of 238.19 g/mol. Its IUPAC name is 4-isoselenocyanatobutylbenzene.

Molecular Properties

Compound Name4-isoselenocyanatobutylbenzene
PubChem CID25015746
Molecular FormulaC11H13NSe
Molecular Weight238.19 g/mol
Exact Mass239.02
IUPAC Name4-isoselenocyanatobutylbenzene
SMILES[Se]=C=NCCCCc1ccccc1
InChIInChI=1S/C11H13NSe/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyNMPQIJIERCLTOG-UHFFFAOYSA-N
XLogP2.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-isoselenocyanatobutylbenzene 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 4-isoselenocyanatobutylbenzene?
The IUPAC name of 4-isoselenocyanatobutylbenzene (CID 25015746) is 4-isoselenocyanatobutylbenzene.
What is the SMILES notation for 4-isoselenocyanatobutylbenzene?
The canonical SMILES for 4-isoselenocyanatobutylbenzene is [Se]=C=NCCCCc1ccccc1.
What is the InChIKey of 4-isoselenocyanatobutylbenzene?
The InChIKey is NMPQIJIERCLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NSe/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-isoselenocyanatobutylbenzene?
4-isoselenocyanatobutylbenzene has a molecular weight of 238.19 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoselenocyanatobutylbenzene is sourced from PubChem (CID 25015746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).