1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione

C12H16N2O4S2 — CID 19814953

IUPAC1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(SSC2CC(=O)N(CC)C2=O)C1=O
InChIInChI=1S/C12H16N2O4S2/c1-3-13-9(15)5-7(11(13)17)19-20-8-6-10(16)14(4-2)12(8)18/h7-8H,3-6H2,1-2H3
InChIKeyXNBKXOQQKLNPQB-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.66
Rot. Bonds5

About 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione

1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione (PubChem CID 19814953) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione
PubChem CID19814953
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(SSC2CC(=O)N(CC)C2=O)C1=O
InChIInChI=1S/C12H16N2O4S2/c1-3-13-9(15)5-7(11(13)17)19-20-8-6-10(16)14(4-2)12(8)18/h7-8H,3-6H2,1-2H3
InChIKeyXNBKXOQQKLNPQB-UHFFFAOYSA-N
XLogP0.66
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-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

3,3'-Sulfanediylbis(1-ethylpyrrolidine-2,5-dione)
CID 270424
1-Butyl-3-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyrrolidine-2,5-dione
CID 229033
1,4-Bis-(2-oxo-pyrrolidin-1-yl)-butane-1,4-dione
CID 652005
2-Succinimidoethyl 1-pyrrolidinecarbodithioate
CID 575232
1,1'-(Disulfanediylbis(ethane-2,1-diyl))bis(pyrrolidine-2,5-dione)
CID 1903476
1,1'-(Butane-1,4-diyl)bis(pyrrolidine-2,5-dione)
CID 10060753
[1-[3-(3-Methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
CID 59335525
(3R)-1-[[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]methoxymethyl]-3-sulfanylpyrrolidine-2,5-dione
CID 446566
(3S)-1-[2-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione
CID 53245656
(3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione
CID 53245659
(3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione
CID 71571540
(3R)-1-[2-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione
CID 139592383

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione (CID 19814953) is 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione is CCN1C(=O)CC(SSC2CC(=O)N(CC)C2=O)C1=O.
What is the InChIKey of 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione?
The InChIKey is XNBKXOQQKLNPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-3-13-9(15)5-7(11(13)17)19-20-8-6-10(16)14(4-2)12(8)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione?
1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione has a molecular weight of 316.40 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 19814953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).