(2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid

C12H19NO3S — CID 88769616

IUPAC(2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid
SMILESCCC(=O)CC(C)C(=S)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-3-9(14)7-8(2)11(17)13-6-4-5-10(13)12(15)16/h8,10H,3-7H2,1-2H3,(H,15,16)/t8?,10-/m0/s1
InChIKeySDKFWPQGJXCGEC-HTLJXXAVSA-N
MW257.35 g/mol
LogP1.87
Rot. Bonds5

About (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid (PubChem CID 88769616) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid
PubChem CID88769616
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid
SMILESCCC(=O)CC(C)C(=S)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-3-9(14)7-8(2)11(17)13-6-4-5-10(13)12(15)16/h8,10H,3-7H2,1-2H3,(H,15,16)/t8?,10-/m0/s1
InChIKeySDKFWPQGJXCGEC-HTLJXXAVSA-N
XLogP1.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
CID 174794820
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid
CID 88769801
1-(3-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 59676020
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2R)-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922876
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]diselanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 53343050
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid (CID 88769616) is (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid is CCC(=O)CC(C)C(=S)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SDKFWPQGJXCGEC-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-9(14)7-8(2)11(17)13-6-4-5-10(13)12(15)16/h8,10H,3-7H2,1-2H3,(H,15,16)/t8?,10-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88769616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).