1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane

C9H18N2O2S — CID 142329747

IUPAC1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane
SMILESCCC.NCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C6H10N2O2S.C3H8/c7-1-2-8-5(9)3-4(11)6(8)10;1-3-2/h4,11H,1-3,7H2;3H2,1-2H3
InChIKeyLBFASLVJWYNYHJ-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.42
Rot. Bonds2

About 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane

1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane (PubChem CID 142329747) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane
PubChem CID142329747
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane
SMILESCCC.NCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C6H10N2O2S.C3H8/c7-1-2-8-5(9)3-4(11)6(8)10;1-3-2/h4,11H,1-3,7H2;3H2,1-2H3
InChIKeyLBFASLVJWYNYHJ-UHFFFAOYSA-N
XLogP0.42
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
CID 89185151
1-[2-[2-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione
CID 164585890
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal
CID 139380902
2-[2-[2-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 71581754
3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 88983253
1-(4-aminobutyl)-3-methylpyrrolidine-2,5-dione
CID 61236993
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide
CID 89353330
(3R,4S)-1-(2-aminoethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 166506249
(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
CID 98085422

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane?
The IUPAC name of 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane (CID 142329747) is 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane.
What is the SMILES notation for 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane?
The canonical SMILES for 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane is CCC.NCCN1C(=O)CC(S)C1=O.
What is the InChIKey of 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane?
The InChIKey is LBFASLVJWYNYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S.C3H8/c7-1-2-8-5(9)3-4(11)6(8)10;1-3-2/h4,11H,1-3,7H2;3H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane?
1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane has a molecular weight of 218.32 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane is sourced from PubChem (CID 142329747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).