1-(4-bromophenyl)-2-pentylsulfanylethanone

C13H17BrOS — CID 107752481

IUPAC1-(4-bromophenyl)-2-pentylsulfanylethanone
SMILESCCCCCSCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrOS/c1-2-3-4-9-16-10-13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyOCDKONRYIBMLKS-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.56
Rot. Bonds7

About 1-(4-bromophenyl)-2-pentylsulfanylethanone

1-(4-bromophenyl)-2-pentylsulfanylethanone (PubChem CID 107752481) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-pentylsulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-pentylsulfanylethanone
PubChem CID107752481
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-(4-bromophenyl)-2-pentylsulfanylethanone
SMILESCCCCCSCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrOS/c1-2-3-4-9-16-10-13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyOCDKONRYIBMLKS-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497
S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate
CID 3556732
2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
CID 129028325
1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 25249702
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752789
N-[4-(2-butylsulfanylacetyl)phenyl]acetamide
CID 71201159
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
CID 158169375
1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
CID 43802078
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
CID 107752472

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-pentylsulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-pentylsulfanylethanone (CID 107752481) is 1-(4-bromophenyl)-2-pentylsulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-pentylsulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-pentylsulfanylethanone is CCCCCSCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-pentylsulfanylethanone?
The InChIKey is OCDKONRYIBMLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-2-3-4-9-16-10-13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-pentylsulfanylethanone?
1-(4-bromophenyl)-2-pentylsulfanylethanone has a molecular weight of 301.25 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-pentylsulfanylethanone is sourced from PubChem (CID 107752481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).