(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate

C10H16NO3S2+ — CID 87416032

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate
SMILESCC(C)CCC(=S)S[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C10H16NO3S2/c1-7(2)3-6-10(15)16-11(14)8(12)4-5-9(11)13/h7,14H,3-6H2,1-2H3/q+1
InChIKeyIANDIKGOFBZOJM-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.45
Rot. Bonds4

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate (PubChem CID 87416032) 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) 4-methylpentanedithioate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate
PubChem CID87416032
Molecular FormulaC10H16NO3S2+
Molecular Weight262.38 g/mol
Exact Mass262.06
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate
SMILESCC(C)CCC(=S)S[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C10H16NO3S2/c1-7(2)3-6-10(15)16-11(14)8(12)4-5-9(11)13/h7,14H,3-6H2,1-2H3/q+1
InChIKeyIANDIKGOFBZOJM-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate (CID 87416032) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate is CC(C)CCC(=S)S[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate?
The InChIKey is IANDIKGOFBZOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO3S2/c1-7(2)3-6-10(15)16-11(14)8(12)4-5-9(11)13/h7,14H,3-6H2,1-2H3/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-methylpentanedithioate has a molecular weight of 262.38 g/mol, XLogP of 2.45, 4 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) 4-methylpentanedithioate is sourced from PubChem (CID 87416032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).