2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C11H21NO2S — CID 103727468

IUPAC2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCCCCSCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C11H21NO2S/c1-3-4-7-15-8-10(13)12-6-5-11(2,14)9-12/h14H,3-9H2,1-2H3
InChIKeyFSSDJDQMKDNHSH-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.50
Rot. Bonds5

About 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 103727468) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
PubChem CID103727468
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCCCCSCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C11H21NO2S/c1-3-4-7-15-8-10(13)12-6-5-11(2,14)9-12/h14H,3-9H2,1-2H3
InChIKeyFSSDJDQMKDNHSH-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R*,4R*)-3-isopropyl-4-methyl-1-[3-(methylthio)propanoyl]-3-pyrrolidinol
CID 72904725
(3R*,4R*)-3-isopropyl-4-methyl-1-[(methylthio)acetyl]-3-pyrrolidinol
CID 72921196
2-Tert-butylsulfanyl-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 72002098
2-Butylsulfanyl-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 72002151
(2S)-2-butylsulfanyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449103
(2R)-2-butylsulfanyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449104
(2S)-2-butylsulfanyl-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449105
(2R)-2-butylsulfanyl-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449106
2-tert-butylsulfanyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 97979130
2-tert-butylsulfanyl-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 97979131
3-Hydroxy-3-methyl-1-(2-methylsulfanylbutan-2-yl)pyrrolidin-2-one
CID 123643672
2-Tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62916209

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 103727468) is 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is CCCCSCC(=O)N1CCC(C)(O)C1.
What is the InChIKey of 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is FSSDJDQMKDNHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-4-7-15-8-10(13)12-6-5-11(2,14)9-12/h14H,3-9H2,1-2H3.
What are the key properties of 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 231.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103727468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).