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

C13H17BrOS — CID 107752836

IUPAC1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)c1ccccc1Br
InChIInChI=1S/C13H17BrOS/c1-10(2)7-8-16-9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3
InChIKeyWMVADPHWCMQEIV-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.41
Rot. Bonds6

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

1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 107752836) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
PubChem CID107752836
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)c1ccccc1Br
InChIInChI=1S/C13H17BrOS/c1-10(2)7-8-16-9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3
InChIKeyWMVADPHWCMQEIV-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

1-(2-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412759
1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
CID 66138161
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
CID 113225827
1-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 115569352
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
4-amino-1-(2-bromophenyl)-3-methylbutan-1-one
CID 116916169
1-(2-bromophenyl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 43413718
1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752795
1-bromo-2-(3-methylbutylsulfanyl)benzene
CID 91658466
1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 43413563
4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
CID 107752768
1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone (CID 107752836) is 1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone is CC(C)CCSCC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is WMVADPHWCMQEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-10(2)7-8-16-9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone?
1-(2-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-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 107752836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).