(2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate

C12H17INO4S- — CID 163605308

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate
SMILESO=C(CCC[I-][C@H]1CCCS1)ON1C(=O)CCC1=O
InChIInChI=1S/C12H17INO4S/c15-10-5-6-11(16)14(10)18-12(17)4-1-7-13-9-3-2-8-19-9/h9H,1-8H2/q-1/t9-/m1/s1
InChIKeyYUMXGEQVDQGCGX-SECBINFHSA-N
MW398.24 g/mol
LogP-1.68
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate (PubChem CID 163605308) has the molecular formula C12H17INO4S- and a molecular weight of 398.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate
PubChem CID163605308
Molecular FormulaC12H17INO4S-
Molecular Weight398.24 g/mol
Exact Mass397.99
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate
SMILESO=C(CCC[I-][C@H]1CCCS1)ON1C(=O)CCC1=O
InChIInChI=1S/C12H17INO4S/c15-10-5-6-11(16)14(10)18-12(17)4-1-7-13-9-3-2-8-19-9/h9H,1-8H2/q-1/t9-/m1/s1
InChIKeyYUMXGEQVDQGCGX-SECBINFHSA-N
XLogP-1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 4-[(2S)-2-carbamoylpyrrolidin-1-yl]butanoate
CID 160509957
(2,5-dioxopyrrolidin-1-yl) 4-phosphanylbutanoate
CID 88947162
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
1-O-[2-(2,5-dioxocyclopentyl)ethyl] 8-O-(2,5-dioxopyrrolidin-1-yl) octanedioate
CID 145391032
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate (CID 163605308) is (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate is O=C(CCC[I-][C@H]1CCCS1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate?
The InChIKey is YUMXGEQVDQGCGX-SECBINFHSA-N. The full InChI is InChI=1S/C12H17INO4S/c15-10-5-6-11(16)14(10)18-12(17)4-1-7-13-9-3-2-8-19-9/h9H,1-8H2/q-1/t9-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate has a molecular weight of 398.24 g/mol, XLogP of -1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(2S)-thiolan-2-yl]iodanuidylbutanoate is sourced from PubChem (CID 163605308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).