methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate

C8H13NO2S — CID 102056292

IUPACmethyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESCCC1CC(C(=O)OC)NC1=S
InChIInChI=1S/C8H13NO2S/c1-3-5-4-6(8(10)11-2)9-7(5)12/h5-6H,3-4H2,1-2H3,(H,9,12)
InChIKeyROCDYFWXOOKUJH-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.87
Rot. Bonds2

About methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate

methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate (PubChem CID 102056292) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate
PubChem CID102056292
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Namemethyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESCCC1CC(C(=O)OC)NC1=S
InChIInChI=1S/C8H13NO2S/c1-3-5-4-6(8(10)11-2)9-7(5)12/h5-6H,3-4H2,1-2H3,(H,9,12)
InChIKeyROCDYFWXOOKUJH-UHFFFAOYSA-N
XLogP0.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
methyl 4,4-dimethyl-5-sulfanylidenepyrrolidine-2-carboxylate
CID 24975461
methyl (2S,4S,5S)-4,5-diethylpyrrolidine-2-carboxylate
CID 142507382
ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 158750029
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
ethane;methyl cyclohexanecarboxylate
CID 90871014
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate
CID 45089540
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
methyl 5-oxocyclodecane-1-carboxylate
CID 14288663
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate (CID 102056292) is methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate is CCC1CC(C(=O)OC)NC1=S.
What is the InChIKey of methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The InChIKey is ROCDYFWXOOKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-5-4-6(8(10)11-2)9-7(5)12/h5-6H,3-4H2,1-2H3,(H,9,12).
What are the key properties of methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate?
methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-sulfanylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 102056292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).