tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate

C9H15NO2S — CID 851095

IUPACtert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1=S
InChIInChI=1S/C9H15NO2S/c1-9(2,3)12-8(11)10-6-4-5-7(10)13/h4-6H2,1-3H3
InChIKeyLMVGORAVRFZPIO-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.34
Rot. Bonds

About tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate

tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate (PubChem CID 851095) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate
PubChem CID851095
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Nametert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1=S
InChIInChI=1S/C9H15NO2S/c1-9(2,3)12-8(11)10-6-4-5-7(10)13/h4-6H2,1-3H3
InChIKeyLMVGORAVRFZPIO-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate 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 tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate (CID 851095) is tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1=S.
What is the InChIKey of tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate?
The InChIKey is LMVGORAVRFZPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-9(2,3)12-8(11)10-6-4-5-7(10)13/h4-6H2,1-3H3.
What are the key properties of tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate?
tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate has a molecular weight of 201.29 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-sulfanylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 851095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).