1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one

C10H19NO2S — CID 107037146

IUPAC1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
SMILESCOC1CCN(C(=O)C(S)C(C)C)C1
InChIInChI=1S/C10H19NO2S/c1-7(2)9(14)10(12)11-5-4-8(6-11)13-3/h7-9,14H,4-6H2,1-3H3
InChIKeyCJAJOMCOYGVOKY-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.19
Rot. Bonds3

About 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one

1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one (PubChem CID 107037146) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
PubChem CID107037146
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
SMILESCOC1CCN(C(=O)C(S)C(C)C)C1
InChIInChI=1S/C10H19NO2S/c1-7(2)9(14)10(12)11-5-4-8(6-11)13-3/h7-9,14H,4-6H2,1-3H3
InChIKeyCJAJOMCOYGVOKY-UHFFFAOYSA-N
XLogP1.19
TPSA29.54 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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 103531419
(2S)-2-amino-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-1-one
CID 66564457
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
(2S)-2-chloro-1-[(3S)-3-methoxypiperidin-1-yl]propan-1-one
CID 129410228
2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 77411608
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-3-methylbutan-1-one
CID 79011459
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-3-methylbutan-1-one
CID 61155723
(3-methoxypyrrolidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 126752724
4-hydroxy-1-(3-methoxypyrrolidin-1-yl)pentan-1-one
CID 103540685

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The IUPAC name of 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one (CID 107037146) is 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The canonical SMILES for 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one is COC1CCN(C(=O)C(S)C(C)C)C1.
What is the InChIKey of 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The InChIKey is CJAJOMCOYGVOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-7(2)9(14)10(12)11-5-4-8(6-11)13-3/h7-9,14H,4-6H2,1-3H3.
What are the key properties of 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one has a molecular weight of 217.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one is sourced from PubChem (CID 107037146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).