3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid

C11H21NO2S — CID 114993414

IUPAC3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
SMILESCCN(CC(C)C)C1(C(=O)O)CCSC1
InChIInChI=1S/C11H21NO2S/c1-4-12(7-9(2)3)11(10(13)14)5-6-15-8-11/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyOXTGRDLYHHCNKH-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.92
Rot. Bonds5

About 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid

3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid (PubChem CID 114993414) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
PubChem CID114993414
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
SMILESCCN(CC(C)C)C1(C(=O)O)CCSC1
InChIInChI=1S/C11H21NO2S/c1-4-12(7-9(2)3)11(10(13)14)5-6-15-8-11/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyOXTGRDLYHHCNKH-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid 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

3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993413
3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993416
3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid
CID 63703784
4-[butyl(ethyl)amino]thiane-4-carboxylic acid
CID 114993065
3-(dipropylamino)thiane-3-carboxylic acid
CID 114997522
3-[acetyl(propyl)amino]thiolane-3-carboxylic acid
CID 63704006
3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid
CID 82238546
3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
CID 114997529
3-[cyclopentyl(methyl)amino]thiolane-3-carboxylic acid
CID 82236422
1-(diethylamino)cycloheptane-1-carboxylic acid
CID 43803613
1-(diethylamino)cyclododecane-1-carboxylic acid
CID 43803612
4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid
CID 63705095

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid (CID 114993414) is 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid is CCN(CC(C)C)C1(C(=O)O)CCSC1.
What is the InChIKey of 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid?
The InChIKey is OXTGRDLYHHCNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-12(7-9(2)3)11(10(13)14)5-6-15-8-11/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid?
3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid has a molecular weight of 231.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 114993414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).