3-[butyl(ethyl)amino]thiolane-3-carboxylic acid

C11H21NO2S — CID 114993413

IUPAC3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
SMILESCCCCN(CC)C1(C(=O)O)CCSC1
InChIInChI=1S/C11H21NO2S/c1-3-5-7-12(4-2)11(10(13)14)6-8-15-9-11/h3-9H2,1-2H3,(H,13,14)
InChIKeyNTZFTNNGDOLXFP-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.07
Rot. Bonds6

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

3-[butyl(ethyl)amino]thiolane-3-carboxylic acid (PubChem CID 114993413) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
PubChem CID114993413
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
SMILESCCCCN(CC)C1(C(=O)O)CCSC1
InChIInChI=1S/C11H21NO2S/c1-3-5-7-12(4-2)11(10(13)14)6-8-15-9-11/h3-9H2,1-2H3,(H,13,14)
InChIKeyNTZFTNNGDOLXFP-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[butyl(ethyl)amino]thiane-4-carboxylic acid
CID 114993065
3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993414
1-[butyl(ethyl)amino]cycloheptane-1-carboxylic acid
CID 114991397
3-(dipropylamino)thiane-3-carboxylic acid
CID 114997522
3-[acetyl(propyl)amino]thiolane-3-carboxylic acid
CID 63704006
3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993416
3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid
CID 63703784
3-[cyclopentyl(methyl)amino]thiolane-3-carboxylic acid
CID 82236422
1-(diethylamino)cyclododecane-1-carboxylic acid
CID 43803612
1-(diethylamino)cycloheptane-1-carboxylic acid
CID 43803613
3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid
CID 82238546
3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
CID 114997529

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid (CID 114993413) is 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid is CCCCN(CC)C1(C(=O)O)CCSC1.
What is the InChIKey of 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid?
The InChIKey is NTZFTNNGDOLXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-5-7-12(4-2)11(10(13)14)6-8-15-9-11/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid?
3-[butyl(ethyl)amino]thiolane-3-carboxylic acid has a molecular weight of 231.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(ethyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 114993413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).