3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid

C11H19NO2S — CID 82238546

IUPAC3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid
SMILESCC(C1CC1)N(C)C1(C(=O)O)CCSC1
InChIInChI=1S/C11H19NO2S/c1-8(9-3-4-9)12(2)11(10(13)14)5-6-15-7-11/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyGFIVSDBRUDEHEM-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.68
Rot. Bonds4

About 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid

3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid (PubChem CID 82238546) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid
PubChem CID82238546
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid
SMILESCC(C1CC1)N(C)C1(C(=O)O)CCSC1
InChIInChI=1S/C11H19NO2S/c1-8(9-3-4-9)12(2)11(10(13)14)5-6-15-7-11/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyGFIVSDBRUDEHEM-UHFFFAOYSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopentyl(methyl)amino]thiolane-3-carboxylic acid
CID 82236422
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-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993414
3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
CID 114997529
4-[acetyl(methyl)amino]thiane-4-carboxylic acid
CID 63702186
3-[acetyl(propyl)amino]thiolane-3-carboxylic acid
CID 63704006
3-(dicyclopropylmethylamino)thiolane-3-carboxylic acid
CID 114996881
4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid
CID 63705095
1-[methyl(propan-2-yl)amino]cyclopropane-1-carboxylic acid
CID 58838583
3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993413
1-(dimethylamino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103564719

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid (CID 82238546) is 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid is CC(C1CC1)N(C)C1(C(=O)O)CCSC1.
What is the InChIKey of 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid?
The InChIKey is GFIVSDBRUDEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-8(9-3-4-9)12(2)11(10(13)14)5-6-15-7-11/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid?
3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid has a molecular weight of 229.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 82238546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).