3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid

C10H20N2O2S — CID 79949888

IUPAC3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid
SMILESCC1CC(NCCN(C)C)(C(=O)O)CS1
InChIInChI=1S/C10H20N2O2S/c1-8-6-10(7-15-8,9(13)14)11-4-5-12(2)3/h8,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyPJUIQRMWYQXKAJ-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.49
Rot. Bonds5

About 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid

3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid (PubChem CID 79949888) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid
PubChem CID79949888
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid
SMILESCC1CC(NCCN(C)C)(C(=O)O)CS1
InChIInChI=1S/C10H20N2O2S/c1-8-6-10(7-15-8,9(13)14)11-4-5-12(2)3/h8,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyPJUIQRMWYQXKAJ-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

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Related Compounds

1-[2-(dimethylamino)ethylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61001659
3-(benzylamino)-5-methylthiolane-3-carboxylic acid
CID 79950599
1-[3-(dimethylamino)propylamino]cyclopropane-1-carboxylic acid
CID 114525928
1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64759455
ethyl 5-methyl-3-(methylamino)thiolane-3-carboxylate
CID 79950237
3-[2-(dimethylamino)ethylamino]-1,5-dimethylpyrrolidine-3-carboxamide
CID 81468825
methyl 1-[2-(dimethylamino)ethylamino]-3-methylcyclohexane-1-carboxylate
CID 54895132
1-[2-(dimethylamino)ethylamino]cyclobutane-1-carboxamide
CID 60996759
ethyl 3-[2-(dimethylamino)ethylamino]-1,5-dimethylpyrrolidine-3-carboxylate
CID 81467403
methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate
CID 65085158
3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 64752076
1-[2-(dimethylamino)ethylamino]-3-propan-2-ylcyclohexane-1-carboxamide
CID 107449317

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid (CID 79949888) is 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid is CC1CC(NCCN(C)C)(C(=O)O)CS1.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid?
The InChIKey is PJUIQRMWYQXKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-8-6-10(7-15-8,9(13)14)11-4-5-12(2)3/h8,11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid?
3-[2-(dimethylamino)ethylamino]-5-methylthiolane-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)ethylamino]-5-methylthiolane-3-carboxylic acid is sourced from PubChem (CID 79949888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).