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

C10H16NO3S2+ — CID 87660527

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate
SMILESCCCCCC(=S)S[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C10H16NO3S2/c1-2-3-4-5-10(15)16-11(14)8(12)6-7-9(11)13/h14H,2-7H2,1H3/q+1
InChIKeyONRMHHLXYPBRJB-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.60
Rot. Bonds5

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

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate (PubChem CID 87660527) has the molecular formula C10H16NO3S2+ and a molecular weight of 262.38 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate
PubChem CID87660527
Molecular FormulaC10H16NO3S2+
Molecular Weight262.38 g/mol
Exact Mass262.06
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate
SMILESCCCCCC(=S)S[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C10H16NO3S2/c1-2-3-4-5-10(15)16-11(14)8(12)6-7-9(11)13/h14H,2-7H2,1H3/q+1
InChIKeyONRMHHLXYPBRJB-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate (CID 87660527) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate is CCCCCC(=S)S[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate?
The InChIKey is ONRMHHLXYPBRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO3S2/c1-2-3-4-5-10(15)16-11(14)8(12)6-7-9(11)13/h14H,2-7H2,1H3/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexanedithioate has a molecular weight of 262.38 g/mol, XLogP of 2.60, 5 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) hexanedithioate is sourced from PubChem (CID 87660527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).