4-methyl-3-(methylamino)thiolane-3-carboxylic acid

C7H13NO2S — CID 130520026

IUPAC4-methyl-3-(methylamino)thiolane-3-carboxylic acid
SMILESCNC1(C(=O)O)CSCC1C
InChIInChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8-2)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyRXOTZGDXUITIKA-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.41
Rot. Bonds2

About 4-methyl-3-(methylamino)thiolane-3-carboxylic acid

4-methyl-3-(methylamino)thiolane-3-carboxylic acid (PubChem CID 130520026) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(methylamino)thiolane-3-carboxylic acid
PubChem CID130520026
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name4-methyl-3-(methylamino)thiolane-3-carboxylic acid
SMILESCNC1(C(=O)O)CSCC1C
InChIInChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8-2)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyRXOTZGDXUITIKA-UHFFFAOYSA-N
XLogP0.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)thiolane-3-carboxylic acid?
The IUPAC name of 4-methyl-3-(methylamino)thiolane-3-carboxylic acid (CID 130520026) is 4-methyl-3-(methylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(methylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 4-methyl-3-(methylamino)thiolane-3-carboxylic acid is CNC1(C(=O)O)CSCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)thiolane-3-carboxylic acid?
The InChIKey is RXOTZGDXUITIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8-2)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-methyl-3-(methylamino)thiolane-3-carboxylic acid?
4-methyl-3-(methylamino)thiolane-3-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 130520026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).