2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone

C10H19NO2S — CID 145297256

IUPAC2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone
SMILESCCC1CNC[C@@H]1C(=O)C=S(C)(C)=O
InChIInChI=1S/C10H19NO2S/c1-4-8-5-11-6-9(8)10(12)7-14(2,3)13/h7-9,11H,4-6H2,1-3H3/t8?,9-/m0/s1
InChIKeyGXGGMBASHUKPNZ-GKAPJAKFSA-N
MW217.33 g/mol
LogP0.15
Rot. Bonds3

About 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone

2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone (PubChem CID 145297256) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone
PubChem CID145297256
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone
SMILESCCC1CNC[C@@H]1C(=O)C=S(C)(C)=O
InChIInChI=1S/C10H19NO2S/c1-4-8-5-11-6-9(8)10(12)7-14(2,3)13/h7-9,11H,4-6H2,1-3H3/t8?,9-/m0/s1
InChIKeyGXGGMBASHUKPNZ-GKAPJAKFSA-N
XLogP0.15
TPSA46.17 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 ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone?
The IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone (CID 145297256) is 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone is CCC1CNC[C@@H]1C(=O)C=S(C)(C)=O.
What is the InChIKey of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone?
The InChIKey is GXGGMBASHUKPNZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-4-8-5-11-6-9(8)10(12)7-14(2,3)13/h7-9,11H,4-6H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone?
2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone has a molecular weight of 217.33 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[(3R)-4-ethylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 145297256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).