methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate

C11H17N3O4S2 — CID 86264313

IUPACmethyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C11H17N3O4S2/c1-13-6-10(12-8-13)20(16,17)14-4-3-9(5-14)19-7-11(15)18-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyNWSWYHYJGMQFDX-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.09
Rot. Bonds5

About methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264313) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
PubChem CID86264313
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Namemethyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C11H17N3O4S2/c1-13-6-10(12-8-13)20(16,17)14-4-3-9(5-14)19-7-11(15)18-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyNWSWYHYJGMQFDX-UHFFFAOYSA-N
XLogP0.09
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate (CID 86264313) is methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(S(=O)(=O)c2cn(C)cn2)C1.
What is the InChIKey of methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is NWSWYHYJGMQFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-13-6-10(12-8-13)20(16,17)14-4-3-9(5-14)19-7-11(15)18-2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 319.41 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).