(3-ethylpyrrolidin-3-yl) 2-sulfanylacetate

C8H15NO2S — CID 168758060

IUPAC(3-ethylpyrrolidin-3-yl) 2-sulfanylacetate
SMILESCCC1(OC(=O)CS)CCNC1
InChIInChI=1S/C8H15NO2S/c1-2-8(3-4-9-6-8)11-7(10)5-12/h9,12H,2-6H2,1H3
InChIKeyUQWHUFDBLPQRRF-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.60
Rot. Bonds3

About (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate

(3-ethylpyrrolidin-3-yl) 2-sulfanylacetate (PubChem CID 168758060) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate.

Molecular Properties

Compound Name(3-ethylpyrrolidin-3-yl) 2-sulfanylacetate
PubChem CID168758060
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(3-ethylpyrrolidin-3-yl) 2-sulfanylacetate
SMILESCCC1(OC(=O)CS)CCNC1
InChIInChI=1S/C8H15NO2S/c1-2-8(3-4-9-6-8)11-7(10)5-12/h9,12H,2-6H2,1H3
InChIKeyUQWHUFDBLPQRRF-UHFFFAOYSA-N
XLogP0.60
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylpiperidin-4-yl) 2-sulfanylacetate
CID 168757853
methyl 2-(3-ethylpyrrolidin-3-yl)acetate
CID 165479057
4-ethoxy-4-ethylpiperidine
CID 97036963
(1-ethylcyclopentyl) pentanoate
CID 123172403
1-(3-hydroxypyrrolidin-3-yl)propan-1-one
CID 89082385
(3-methoxypyrrolidin-3-yl)methanesulfinic acid
CID 115015447
(3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate
CID 154609196
3-(isocyanatomethyl)-3-methoxypyrrolidine
CID 105430502
1-[(3R)-3-hydroxypyrrolidin-3-yl]ethanone
CID 167202953
(3-methoxypyrrolidin-3-yl)methanamine
CID 19694993
(4-hydroxypiperidin-4-yl) butanoate
CID 174641441
(1-ethylcyclopentyl) methyl carbonate
CID 59539839

Frequently Asked Questions

What is the IUPAC name of (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate?
The IUPAC name of (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate (CID 168758060) is (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate.
What is the SMILES notation for (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate?
The canonical SMILES for (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate is CCC1(OC(=O)CS)CCNC1.
What is the InChIKey of (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate?
The InChIKey is UQWHUFDBLPQRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-8(3-4-9-6-8)11-7(10)5-12/h9,12H,2-6H2,1H3.
What are the key properties of (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate?
(3-ethylpyrrolidin-3-yl) 2-sulfanylacetate has a molecular weight of 189.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpyrrolidin-3-yl) 2-sulfanylacetate is sourced from PubChem (CID 168758060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).