4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one

C17H17BrO2S — CID 64640256

IUPAC4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one
SMILESO=C(CCCS(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO2S/c18-16-10-8-15(9-11-16)17(19)7-4-12-21(20)13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2
InChIKeyAMQGBTVCVCYKOO-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.36
Rot. Bonds7

About 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one

4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one (PubChem CID 64640256) has the molecular formula C17H17BrO2S and a molecular weight of 365.29 g/mol. Its IUPAC name is 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one
PubChem CID64640256
Molecular FormulaC17H17BrO2S
Molecular Weight365.29 g/mol
Exact Mass364.01
IUPAC Name4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one
SMILESO=C(CCCS(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO2S/c18-16-10-8-15(9-11-16)17(19)7-4-12-21(20)13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2
InChIKeyAMQGBTVCVCYKOO-UHFFFAOYSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one
CID 64641194
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
2-[(4-bromophenyl)methylsulfinyl]ethanol
CID 123105993
1-(4-bromophenyl)-4-(N-methylanilino)butan-1-one
CID 43229292
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone
CID 64639260
1,15-diphenylpentadecane-1,15-dione
CID 159981687
[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite
CID 91025457
(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid
CID 106702640
4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid
CID 122002686
3-phenylsulfanylpropylsulfinylmethylbenzene
CID 13182744
6-benzylsulfinylhexan-3-amine
CID 106807939

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one?
The IUPAC name of 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one (CID 64640256) is 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one.
What is the SMILES notation for 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one?
The canonical SMILES for 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one is O=C(CCCS(=O)Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one?
The InChIKey is AMQGBTVCVCYKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2S/c18-16-10-8-15(9-11-16)17(19)7-4-12-21(20)13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2.
What are the key properties of 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one?
4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one has a molecular weight of 365.29 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one is sourced from PubChem (CID 64640256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).