1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone

C12H23NO3S — CID 59066090

IUPAC1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone
SMILESCCCCCS(=O)(=O)CC1CNCC1C(C)=O
InChIInChI=1S/C12H23NO3S/c1-3-4-5-6-17(15,16)9-11-7-13-8-12(11)10(2)14/h11-13H,3-9H2,1-2H3
InChIKeyLKDAOQMFASQTEV-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.02
Rot. Bonds7

About 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone

1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone (PubChem CID 59066090) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone
PubChem CID59066090
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone
SMILESCCCCCS(=O)(=O)CC1CNCC1C(C)=O
InChIInChI=1S/C12H23NO3S/c1-3-4-5-6-17(15,16)9-11-7-13-8-12(11)10(2)14/h11-13H,3-9H2,1-2H3
InChIKeyLKDAOQMFASQTEV-UHFFFAOYSA-N
XLogP1.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methanesulfonyl-1-(pyrrolidin-3-yl)ethan-1-one hydrochloride
CID 145913659
2-Methanesulfonyl-1-(pyrrolidin-3-yl)ethan-1-one
CID 115018607
1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one
CID 148694718
3-Ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
CID 106736438
3-Tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
CID 106736439
3-Propylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
CID 106736440
3-Propan-2-ylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
CID 113871406
4-Ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
CID 116572852
2-[dimethyl(oxo)-lambda6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone
CID 145297256
3-cyclopropylsulfonyl-1-[(3R)-pyrrolidin-3-yl]propan-1-one
CID 170389389
8,8-Dioxo-8lambda6-thia-2-azaspiro[4.5]decan-6-one
CID 82396842
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone (CID 59066090) is 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone is CCCCCS(=O)(=O)CC1CNCC1C(C)=O.
What is the InChIKey of 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is LKDAOQMFASQTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-4-5-6-17(15,16)9-11-7-13-8-12(11)10(2)14/h11-13H,3-9H2,1-2H3.
What are the key properties of 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone?
1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 261.39 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 59066090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).