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

C14H17BrO2S — CID 64640185

IUPAC1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone
SMILESO=C(CS(=O)CC1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H17BrO2S/c15-13-7-3-6-12(8-13)14(16)10-18(17)9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2
InChIKeyXCMJUUZLPYWSQG-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.57
Rot. Bonds5

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

1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone (PubChem CID 64640185) has the molecular formula C14H17BrO2S and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone
PubChem CID64640185
Molecular FormulaC14H17BrO2S
Molecular Weight329.26 g/mol
Exact Mass328.01
IUPAC Name1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone
SMILESO=C(CS(=O)CC1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H17BrO2S/c15-13-7-3-6-12(8-13)14(16)10-18(17)9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2
InChIKeyXCMJUUZLPYWSQG-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 64640784
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CID 64639949
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
CID 63119723
1-(3-bromophenyl)-2-(3-methylcyclohexyl)sulfinylethanone
CID 64635308
1-(3-bromophenyl)-3-[cyclobutylmethyl(methyl)amino]propan-1-one
CID 62862239
1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727811
[2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium
CID 2408697
[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 23733164
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
CID 60645355

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone (CID 64640185) is 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone is O=C(CS(=O)CC1CCCC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone?
The InChIKey is XCMJUUZLPYWSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2S/c15-13-7-3-6-12(8-13)14(16)10-18(17)9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2.
What are the key properties of 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone?
1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone has a molecular weight of 329.26 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone is sourced from PubChem (CID 64640185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).