ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate

C12H23NO2S — CID 10933771

IUPACethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(C)(C)S)CC1
InChIInChI=1S/C12H23NO2S/c1-4-15-11(14)10-5-7-13(8-6-10)9-12(2,3)16/h10,16H,4-9H2,1-3H3
InChIKeyOEROEJWBBBUCHJ-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.97
Rot. Bonds4

About ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate

ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate (PubChem CID 10933771) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate
PubChem CID10933771
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(C)(C)S)CC1
InChIInChI=1S/C12H23NO2S/c1-4-15-11(14)10-5-7-13(8-6-10)9-12(2,3)16/h10,16H,4-9H2,1-3H3
InChIKeyOEROEJWBBBUCHJ-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-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 ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate (CID 10933771) is ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(C)(C)S)CC1.
What is the InChIKey of ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate?
The InChIKey is OEROEJWBBBUCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-15-11(14)10-5-7-13(8-6-10)9-12(2,3)16/h10,16H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate?
ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 10933771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).