3-phenylselanylbutan-2-one

C10H12OSe — CID 12557553

IUPAC3-phenylselanylbutan-2-one
SMILESCC(=O)C(C)[Se]c1ccccc1
InChIInChI=1S/C10H12OSe/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeySCZRRQWUEFRNIN-UHFFFAOYSA-N
MW227.16 g/mol
LogP1.41
Rot. Bonds3

About 3-phenylselanylbutan-2-one

3-phenylselanylbutan-2-one (PubChem CID 12557553) has the molecular formula C10H12OSe and a molecular weight of 227.16 g/mol. Its IUPAC name is 3-phenylselanylbutan-2-one.

Molecular Properties

Compound Name3-phenylselanylbutan-2-one
PubChem CID12557553
Molecular FormulaC10H12OSe
Molecular Weight227.16 g/mol
Exact Mass228.01
IUPAC Name3-phenylselanylbutan-2-one
SMILESCC(=O)C(C)[Se]c1ccccc1
InChIInChI=1S/C10H12OSe/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeySCZRRQWUEFRNIN-UHFFFAOYSA-N
XLogP1.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylselanylbutan-2-one?
The IUPAC name of 3-phenylselanylbutan-2-one (CID 12557553) is 3-phenylselanylbutan-2-one.
What is the SMILES notation for 3-phenylselanylbutan-2-one?
The canonical SMILES for 3-phenylselanylbutan-2-one is CC(=O)C(C)[Se]c1ccccc1.
What is the InChIKey of 3-phenylselanylbutan-2-one?
The InChIKey is SCZRRQWUEFRNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OSe/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-7,9H,1-2H3.
What are the key properties of 3-phenylselanylbutan-2-one?
3-phenylselanylbutan-2-one has a molecular weight of 227.16 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylselanylbutan-2-one is sourced from PubChem (CID 12557553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).