1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid

C13H23NO2S — CID 79946409

IUPAC1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C)CSCC(N2CCCC2(C)C(=O)O)C1
InChIInChI=1S/C13H23NO2S/c1-12(2)7-10(8-17-9-12)14-6-4-5-13(14,3)11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyDJUBWZJGDFTXOC-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.46
Rot. Bonds2

About 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid

1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 79946409) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID79946409
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C)CSCC(N2CCCC2(C)C(=O)O)C1
InChIInChI=1S/C13H23NO2S/c1-12(2)7-10(8-17-9-12)14-6-4-5-13(14,3)11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyDJUBWZJGDFTXOC-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyclopropylpyrrolidin-3-yl)-2-methylpyrrolidine-2-carboxylic acid
CID 65071018
1-(4-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid
CID 65071175
1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79947318
1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-2-carboxylic acid
CID 65094686
2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid
CID 79946405
2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 79933505
1-(3-cyclopropylcyclohexyl)-2-methylpiperidine-2-carboxylic acid
CID 104599255
1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid
CID 65070972
2-methyl-1-(1-methylazepan-4-yl)piperidine-2-carboxylic acid
CID 104599068
CID 162348779
CID 162348779
2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)piperidine-2-carboxylic acid
CID 104598676
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid
CID 65070925

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid (CID 79946409) is 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C)CSCC(N2CCCC2(C)C(=O)O)C1.
What is the InChIKey of 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DJUBWZJGDFTXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-12(2)7-10(8-17-9-12)14-6-4-5-13(14,3)11(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid?
1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 257.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylthian-3-yl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79946409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).