(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate

C7H10NO3S2+ — CID 54102666

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate
SMILESCCC(=S)S[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C7H10NO3S2/c1-2-7(12)13-8(11)5(9)3-4-6(8)10/h11H,2-4H2,1H3/q+1
InChIKeyBQEVKRJVDQRHRX-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.42
Rot. Bonds2

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate (PubChem CID 54102666) has the molecular formula C7H10NO3S2+ and a molecular weight of 220.29 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate
PubChem CID54102666
Molecular FormulaC7H10NO3S2+
Molecular Weight220.29 g/mol
Exact Mass220.01
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate
SMILESCCC(=S)S[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C7H10NO3S2/c1-2-7(12)13-8(11)5(9)3-4-6(8)10/h11H,2-4H2,1H3/q+1
InChIKeyBQEVKRJVDQRHRX-UHFFFAOYSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Dithiopropionic acid succinimidyl ester
CID 129660909
1-Hydroxy-3-sulfanylidenepyrrolidine-2,5-dione
CID 54171570
(2,5-Dioxopyrrolidin-1-yl) butanedithioate
CID 87339328
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate
CID 87416032
ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione
CID 87627108
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate
CID 87660527
O-(2,5-dioxopyrrolidin-1-yl) ethanethioate
CID 87701222
3-(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)propanedithioate
CID 88293735
S-(2,5-dioxopyrrolidin-1-yl) propanethioate
CID 88798818
1-(Tert-butyldisulfanyl)oxypyrrolidine-2,5-dione
CID 130177387
1-Hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione
CID 141060710
Ethane;1-hydroxypyrrolidine-2,5-dione
CID 141934306

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate (CID 54102666) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate is CCC(=S)S[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate?
The InChIKey is BQEVKRJVDQRHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO3S2/c1-2-7(12)13-8(11)5(9)3-4-6(8)10/h11H,2-4H2,1H3/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate has a molecular weight of 220.29 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) propanedithioate is sourced from PubChem (CID 54102666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).