3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid

C10H20N2O2S — CID 115000658

IUPAC3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid
SMILESCC(CNC1(C(=O)O)CCSC1)N(C)C
InChIInChI=1S/C10H20N2O2S/c1-8(12(2)3)6-11-10(9(13)14)4-5-15-7-10/h8,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyXYYSMTFRAXZHDU-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.49
Rot. Bonds5

About 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid

3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid (PubChem CID 115000658) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid
PubChem CID115000658
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid
SMILESCC(CNC1(C(=O)O)CCSC1)N(C)C
InChIInChI=1S/C10H20N2O2S/c1-8(12(2)3)6-11-10(9(13)14)4-5-15-7-10/h8,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyXYYSMTFRAXZHDU-UHFFFAOYSA-N
XLogP0.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-(dimethylamino)propylamino]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-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993797
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
3-(2-methoxyethylamino)thiolane-3-carboxylic acid
CID 61341762
3-(2-methylpropylsulfamoylamino)thiolane-3-carboxylic acid
CID 114814506
3-(propylamino)thiane-3-carboxylic acid
CID 62872702
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093
4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid
CID 120531248
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
3-(butylamino)thiane-3-carboxylic acid
CID 114995990
3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
CID 114997889
4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid
CID 120531310
3-(propan-2-ylamino)thiane-3-carboxylic acid
CID 62871063

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid (CID 115000658) is 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid is CC(CNC1(C(=O)O)CCSC1)N(C)C.
What is the InChIKey of 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid?
The InChIKey is XYYSMTFRAXZHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-8(12(2)3)6-11-10(9(13)14)4-5-15-7-10/h8,11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid?
3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid has a molecular weight of 232.35 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid is sourced from PubChem (CID 115000658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).