1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone

C13H17BrOS — CID 107752789

IUPAC1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrOS/c1-10(2)7-8-16-9-13(15)11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyVKKBSAAQJHZEGL-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.41
Rot. Bonds6

About 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone

1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 107752789) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
PubChem CID107752789
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrOS/c1-10(2)7-8-16-9-13(15)11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyVKKBSAAQJHZEGL-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.41
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

p-Bromoacetophenone
CID 7466
1-Butanone, 1-(4-bromophenyl)-
CID 78680
p-Bromopropiophenone
CID 66312
2-(Methylsulfanyl)-1-phenylethan-1-one
CID 220651
4'-Bromophenacyl thiocyanate
CID 244968
1-(4-Bromophenyl)butane-1,3-dione
CID 432653
4-Bromophenyl cyclopropyl ketone
CID 81394
(2E)-1-(4-bromophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 5285183
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 24957806
(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52940800
(E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942003
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942187

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone (CID 107752789) is 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone is CC(C)CCSCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is VKKBSAAQJHZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-10(2)7-8-16-9-13(15)11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone?
1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 301.25 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 107752789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).