1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone

C7H13NO2S — CID 130400151

IUPAC1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone
SMILESCSOC1CCN(C(C)=O)C1
InChIInChI=1S/C7H13NO2S/c1-6(9)8-4-3-7(5-8)10-11-2/h7H,3-5H2,1-2H3
InChIKeyCBYFPZUDOVEDDW-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.90
Rot. Bonds2

About 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone

1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone (PubChem CID 130400151) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone
PubChem CID130400151
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone
SMILESCSOC1CCN(C(C)=O)C1
InChIInChI=1S/C7H13NO2S/c1-6(9)8-4-3-7(5-8)10-11-2/h7H,3-5H2,1-2H3
InChIKeyCBYFPZUDOVEDDW-UHFFFAOYSA-N
XLogP0.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
[(3R)-1-acetylpyrrolidin-3-yl] carbamate
CID 89323069
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302
2-[(3S)-1-acetylpyrrolidin-3-yl]oxyacetic acid
CID 66563754
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
(3S)-1-acetylpyrrolidine-3-carbaldehyde
CID 93496150
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-[(3R)-3-bromopyrrolidin-1-yl]ethanone
CID 66569138
1-ethyl-3-methylsulfanyloxypyrrolidine
CID 143488683
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone?
The IUPAC name of 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone (CID 130400151) is 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone is CSOC1CCN(C(C)=O)C1.
What is the InChIKey of 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone?
The InChIKey is CBYFPZUDOVEDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-6(9)8-4-3-7(5-8)10-11-2/h7H,3-5H2,1-2H3.
What are the key properties of 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone?
1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone has a molecular weight of 175.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 130400151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).