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

C16H21BrO2S — CID 64641194

IUPAC1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one
SMILESO=C(CCCS(=O)CC1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrO2S/c17-15-9-7-14(8-10-15)16(18)6-3-11-20(19)12-13-4-1-2-5-13/h7-10,13H,1-6,11-12H2
InChIKeyXZSKTYKDLFSOFR-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.35
Rot. Bonds7

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

1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one (PubChem CID 64641194) has the molecular formula C16H21BrO2S and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one
PubChem CID64641194
Molecular FormulaC16H21BrO2S
Molecular Weight357.31 g/mol
Exact Mass356.04
IUPAC Name1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one
SMILESO=C(CCCS(=O)CC1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrO2S/c17-15-9-7-14(8-10-15)16(18)6-3-11-20(19)12-13-4-1-2-5-13/h7-10,13H,1-6,11-12H2
InChIKeyXZSKTYKDLFSOFR-UHFFFAOYSA-N
XLogP4.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one
CID 64640256
1-(4-bromophenyl)-2-cyclobutylethanone
CID 65458564
2-(cyclopentylmethylsulfinyl)-1-phenylethanone
CID 64640784
N-(4-aminophenyl)-4-(cyclopentylmethylsulfinyl)butanamide
CID 63119525
1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone
CID 64640185
1-(4-bromophenyl)-2-(cyclopentylmethoxy)ethanone
CID 66321803
4-cyclohexyl-1-(4-methylphenyl)butan-1-one
CID 10514463
1-(4-bromophenyl)-4-[methyl-(2-methylcyclohexyl)amino]butan-1-one
CID 63566115
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
1-(4-bromophenyl)-4-[cyclopropyl(cyclopropylmethyl)amino]butan-1-one
CID 64522575
1-(4-bromophenyl)-4-[methyl(oxan-4-ylmethyl)amino]butan-1-one
CID 63711732
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one (CID 64641194) is 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one is O=C(CCCS(=O)CC1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one?
The InChIKey is XZSKTYKDLFSOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2S/c17-15-9-7-14(8-10-15)16(18)6-3-11-20(19)12-13-4-1-2-5-13/h7-10,13H,1-6,11-12H2.
What are the key properties of 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one?
1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one has a molecular weight of 357.31 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(cyclopentylmethylsulfinyl)butan-1-one is sourced from PubChem (CID 64641194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).