4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid

C12H21NO4S — CID 114512108

IUPAC4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)NCCS(C)=O)C1
InChIInChI=1S/C12H21NO4S/c1-3-8-6-9(10(7-8)12(15)16)11(14)13-4-5-18(2)17/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZTVOCOXFOUEJSJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.62
Rot. Bonds6

About 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid

4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 114512108) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID114512108
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)NCCS(C)=O)C1
InChIInChI=1S/C12H21NO4S/c1-3-8-6-9(10(7-8)12(15)16)11(14)13-4-5-18(2)17/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZTVOCOXFOUEJSJ-UHFFFAOYSA-N
XLogP0.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid (CID 114512108) is 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(=O)NCCS(C)=O)C1.
What is the InChIKey of 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is ZTVOCOXFOUEJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-3-8-6-9(10(7-8)12(15)16)11(14)13-4-5-18(2)17/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid?
4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methylsulfinylethylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).