3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid

C12H21NO2S — CID 79951691

IUPAC3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid
SMILESCC1SCCCC1N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H21NO2S/c1-9-10(4-3-7-16-9)13-6-5-12(2,8-13)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyVKYIMKNYSYHIAD-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.07
Rot. Bonds2

About 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid (PubChem CID 79951691) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid
PubChem CID79951691
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid
SMILESCC1SCCCC1N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H21NO2S/c1-9-10(4-3-7-16-9)13-6-5-12(2,8-13)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyVKYIMKNYSYHIAD-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-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

1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984719
3-methyl-1-(2,4,4-trimethylcyclopentyl)pyrrolidine-3-carboxylic acid
CID 106664242
1-(2,4-dimethylcyclohexyl)-3-methylpiperidine-3-carboxylic acid
CID 65069203
3-methyl-1-(1-propylazepan-4-yl)pyrrolidine-3-carboxylic acid
CID 65076980
3-methyl-1-(1-propan-2-ylpyrrolidin-3-yl)pyrrolidine-3-carboxylic acid
CID 65063878
1-(2,2-dimethylcyclopentyl)-4-methylpiperidine-4-carboxylic acid
CID 79863319
4-methyl-1-(4-methylcycloheptyl)piperidine-4-carboxylic acid
CID 65082997
1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 79954124
3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 113315450
1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147544
1-(2-cycloheptylethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122046270

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid (CID 79951691) is 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid is CC1SCCCC1N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is VKYIMKNYSYHIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9-10(4-3-7-16-9)13-6-5-12(2,8-13)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 243.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79951691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).