2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid

C10H15NO4S — CID 43638328

IUPAC2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
SMILESCCC(C)N1C(=O)CC(SCC(=O)O)C1=O
InChIInChI=1S/C10H15NO4S/c1-3-6(2)11-8(12)4-7(10(11)15)16-5-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyTZVDXFUYFROWIA-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.73
Rot. Bonds5

About 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid

2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid (PubChem CID 43638328) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
PubChem CID43638328
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
SMILESCCC(C)N1C(=O)CC(SCC(=O)O)C1=O
InChIInChI=1S/C10H15NO4S/c1-3-6(2)11-8(12)4-7(10(11)15)16-5-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyTZVDXFUYFROWIA-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65442903
3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione
CID 66290545
methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate
CID 66114621
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
CID 61301262
2-[1-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)piperidin-2-yl]acetic acid
CID 61010572
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561
3-(2-aminopropylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 66217266
2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 27404835
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-cyclopentylamino]acetic acid
CID 60834441
3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
CID 63096823
1-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)piperidine-2-carboxylic acid
CID 43638750
1-pentan-2-yl-3-pentan-2-ylsulfanylpyrrolidine-2,5-dione
CID 155453161

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid (CID 43638328) is 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid is CCC(C)N1C(=O)CC(SCC(=O)O)C1=O.
What is the InChIKey of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid?
The InChIKey is TZVDXFUYFROWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-3-6(2)11-8(12)4-7(10(11)15)16-5-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid?
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid has a molecular weight of 245.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid is sourced from PubChem (CID 43638328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).