ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate

C8H13NO2S — CID 71395056

IUPACethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate
SMILESCCOC(=O)CN1CCCC1=S
InChIInChI=1S/C8H13NO2S/c1-2-11-8(10)6-9-5-3-4-7(9)12/h2-6H2,1H3
InChIKeyBJOIBNSBDWUOHH-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.97
Rot. Bonds3

About ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate

ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate (PubChem CID 71395056) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate
PubChem CID71395056
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nameethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate
SMILESCCOC(=O)CN1CCCC1=S
InChIInChI=1S/C8H13NO2S/c1-2-11-8(10)6-9-5-3-4-7(9)12/h2-6H2,1H3
InChIKeyBJOIBNSBDWUOHH-UHFFFAOYSA-N
XLogP0.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(2-sulfanylidenepyrrolidin-1-yl)acetamide
CID 71395055
ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate
CID 3073573
ethyl 2-[(2E)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-1-yl]acetate
CID 10890911
ethyl 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 60735402
ethyl 2-[methyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]acetate
CID 21311677
ethyl 2-(3-methyl-2-oxopiperidin-1-yl)acetate
CID 104679887
ethyl 2-(2-cyanoiminopiperidin-1-yl)acetate
CID 15034768
ethyl 2-[3-(2-ethoxy-2-oxoethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 154108314
ethyl 2-(azocan-1-yl)acetate
CID 25219274
ethyl 2-(1-hydroxy-5-methyl-3,4-dihydro-2H-pyridin-6-yl)acetate
CID 91153409
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate?
The IUPAC name of ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate (CID 71395056) is ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate is CCOC(=O)CN1CCCC1=S.
What is the InChIKey of ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate?
The InChIKey is BJOIBNSBDWUOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-11-8(10)6-9-5-3-4-7(9)12/h2-6H2,1H3.
What are the key properties of ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate?
ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate has a molecular weight of 187.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate is sourced from PubChem (CID 71395056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).