3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione

C12H19NO3S2 — CID 130352569

IUPAC3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)C(=O)CSSC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C12H19NO3S2/c1-7(2)9(14)6-17-18-10-5-11(15)13(8(3)4)12(10)16/h7-8,10H,5-6H2,1-4H3
InChIKeyDCZPWZRQCQSNFB-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.13
Rot. Bonds6

About 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione

3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 130352569) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID130352569
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)C(=O)CSSC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C12H19NO3S2/c1-7(2)9(14)6-17-18-10-5-11(15)13(8(3)4)12(10)16/h7-8,10H,5-6H2,1-4H3
InChIKeyDCZPWZRQCQSNFB-UHFFFAOYSA-N
XLogP2.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-aminopropylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 66217266
3-(2-aminoethylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638414
methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115115
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
CID 6922257
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 159700204
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
CID 43638328
2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-propan-2-ylamino]acetic acid
CID 60840305
(2S)-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]propanoic acid
CID 83194716
2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-ethylamino]acetic acid
CID 61011616
4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
CID 79554705
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7060641
2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 5074619

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione (CID 130352569) is 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione is CC(C)C(=O)CSSC1CC(=O)N(C(C)C)C1=O.
What is the InChIKey of 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is DCZPWZRQCQSNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-7(2)9(14)6-17-18-10-5-11(15)13(8(3)4)12(10)16/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione?
3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 289.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 130352569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).