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

C11H21NO2S — CID 114993416

IUPAC3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
SMILESCCC(C)N(CC)C1(C(=O)O)CCSC1
InChIInChI=1S/C11H21NO2S/c1-4-9(3)12(5-2)11(10(13)14)6-7-15-8-11/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyVECAIJDFNZFIJV-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.07
Rot. Bonds5

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

3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid (PubChem CID 114993416) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
PubChem CID114993416
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
SMILESCCC(C)N(CC)C1(C(=O)O)CCSC1
InChIInChI=1S/C11H21NO2S/c1-4-9(3)12(5-2)11(10(13)14)6-7-15-8-11/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyVECAIJDFNZFIJV-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid (CID 114993416) is 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid is CCC(C)N(CC)C1(C(=O)O)CCSC1.
What is the InChIKey of 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid?
The InChIKey is VECAIJDFNZFIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-9(3)12(5-2)11(10(13)14)6-7-15-8-11/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid?
3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid has a molecular weight of 231.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 114993416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).