[1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate

C9H18NO4S+ — CID 157161269

IUPAC[1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate
SMILESC=S(C)(=O)OC[N+]1(OC(C)=O)CCCC1
InChIInChI=1S/C9H18NO4S/c1-9(11)14-10(6-4-5-7-10)8-13-15(2,3)12/h2,4-8H2,1,3H3/q+1
InChIKeyURJLFERMCRFXIJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.31
Rot. Bonds4

About [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate

[1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate (PubChem CID 157161269) has the molecular formula C9H18NO4S+ and a molecular weight of 236.31 g/mol. Its IUPAC name is [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate.

Molecular Properties

Compound Name[1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate
PubChem CID157161269
Molecular FormulaC9H18NO4S+
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name[1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate
SMILESC=S(C)(=O)OC[N+]1(OC(C)=O)CCCC1
InChIInChI=1S/C9H18NO4S/c1-9(11)14-10(6-4-5-7-10)8-13-15(2,3)12/h2,4-8H2,1,3H3/q+1
InChIKeyURJLFERMCRFXIJ-UHFFFAOYSA-N
XLogP0.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate?
The IUPAC name of [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate (CID 157161269) is [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate.
What is the SMILES notation for [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate?
The canonical SMILES for [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate is C=S(C)(=O)OC[N+]1(OC(C)=O)CCCC1.
What is the InChIKey of [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate?
The InChIKey is URJLFERMCRFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4S/c1-9(11)14-10(6-4-5-7-10)8-13-15(2,3)12/h2,4-8H2,1,3H3/q+1.
What are the key properties of [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate?
[1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate has a molecular weight of 236.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate is sourced from PubChem (CID 157161269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).