2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone

C13H15BrOS — CID 82490225

IUPAC2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone
SMILESO=C(CBr)c1ccc(SC2CCCC2)cc1
InChIInChI=1S/C13H15BrOS/c14-9-13(15)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-8,11H,1-4,9H2
InChIKeyRNBJDRZRYLWBLQ-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.30
Rot. Bonds4

About 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone

2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone (PubChem CID 82490225) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone
PubChem CID82490225
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC Name2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone
SMILESO=C(CBr)c1ccc(SC2CCCC2)cc1
InChIInChI=1S/C13H15BrOS/c14-9-13(15)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-8,11H,1-4,9H2
InChIKeyRNBJDRZRYLWBLQ-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone (CID 82490225) is 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone is O=C(CBr)c1ccc(SC2CCCC2)cc1.
What is the InChIKey of 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone?
The InChIKey is RNBJDRZRYLWBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c14-9-13(15)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-8,11H,1-4,9H2.
What are the key properties of 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone?
2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone has a molecular weight of 299.23 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-cyclopentylsulfanylphenyl)ethanone is sourced from PubChem (CID 82490225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).