2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

C10H19NO2S — CID 123299254

IUPAC2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCSCC1(C)CCN(C(=O)C(C)O)C1
InChIInChI=1S/C10H19NO2S/c1-8(12)9(13)11-5-4-10(2,6-11)7-14-3/h8,12H,4-7H2,1-3H3
InChIKeyXHIZJLAJLOBOQY-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.97
Rot. Bonds3

About 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 123299254) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID123299254
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCSCC1(C)CCN(C(=O)C(C)O)C1
InChIInChI=1S/C10H19NO2S/c1-8(12)9(13)11-5-4-10(2,6-11)7-14-3/h8,12H,4-7H2,1-3H3
InChIKeyXHIZJLAJLOBOQY-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-hydroxy-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 118444442
1-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropan-1-one
CID 58959831
3-fluoro-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-3-carbonitrile
CID 130735483
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
CID 120804705
(2S)-1-(3,3-dimethylpiperazin-1-yl)-2-hydroxypropan-1-one
CID 130635624
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 120804704
1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane
CID 177053716
(2R)-1-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropan-1-one
CID 130736766
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
(2S)-1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-2-hydroxypropan-1-one
CID 129270616
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 107160042
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120808017

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (CID 123299254) is 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is CSCC1(C)CCN(C(=O)C(C)O)C1.
What is the InChIKey of 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XHIZJLAJLOBOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(12)9(13)11-5-4-10(2,6-11)7-14-3/h8,12H,4-7H2,1-3H3.
What are the key properties of 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 217.33 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 123299254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).