1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one

C9H17NO2S — CID 103726884

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C9H17NO2S/c1-9(12)4-5-10(7-9)8(11)3-6-13-2/h12H,3-7H2,1-2H3
InChIKeyROVFNNYRVQEUQH-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.72
Rot. Bonds3

About 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one (PubChem CID 103726884) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one
PubChem CID103726884
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C9H17NO2S/c1-9(12)4-5-10(7-9)8(11)3-6-13-2/h12H,3-7H2,1-2H3
InChIKeyROVFNNYRVQEUQH-UHFFFAOYSA-N
XLogP0.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
1-(3-Hydroxypyrrolidin-1-yl)-3-methylsulfanylpropan-1-one
CID 62917592

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one (CID 103726884) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one?
The InChIKey is ROVFNNYRVQEUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(12)4-5-10(7-9)8(11)3-6-13-2/h12H,3-7H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one has a molecular weight of 203.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 103726884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).