2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid

C9H13NO3S2 — CID 59347147

IUPAC2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid
SMILESCC(CSC(=S)N1CCCC1=O)C(=O)O
InChIInChI=1S/C9H13NO3S2/c1-6(8(12)13)5-15-9(14)10-4-2-3-7(10)11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyGSHFMLXRUDOSCK-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.35
Rot. Bonds3

About 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid

2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid (PubChem CID 59347147) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid
PubChem CID59347147
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid
SMILESCC(CSC(=S)N1CCCC1=O)C(=O)O
InChIInChI=1S/C9H13NO3S2/c1-6(8(12)13)5-15-9(14)10-4-2-3-7(10)11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyGSHFMLXRUDOSCK-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 1565929
(5-Ethyl-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid
CID 3094487
2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
4-(5-Methyl-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid
CID 4762457
2-Methyl-3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
CID 11085688
(2R)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 58003271
2-[(2-Oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid
CID 58481315

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid (CID 59347147) is 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid is CC(CSC(=S)N1CCCC1=O)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid?
The InChIKey is GSHFMLXRUDOSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-6(8(12)13)5-15-9(14)10-4-2-3-7(10)11/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid?
2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid has a molecular weight of 247.34 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid is sourced from PubChem (CID 59347147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).