(2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate

C12H19NO5S2 — CID 166945532

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate
SMILESO=C(CCCSSCCCCO)ON1C(=O)CCC1=O
InChIInChI=1S/C12H19NO5S2/c14-7-1-2-8-19-20-9-3-4-12(17)18-13-10(15)5-6-11(13)16/h14H,1-9H2
InChIKeyONEUDSRHSZIJPF-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.53
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate

(2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate (PubChem CID 166945532) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate
PubChem CID166945532
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate
SMILESO=C(CCCSSCCCCO)ON1C(=O)CCC1=O
InChIInChI=1S/C12H19NO5S2/c14-7-1-2-8-19-20-9-3-4-12(17)18-13-10(15)5-6-11(13)16/h14H,1-9H2
InChIKeyONEUDSRHSZIJPF-UHFFFAOYSA-N
XLogP1.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111
(2,5-dioxopyrrolidin-1-yl) 4-phosphanylbutanoate
CID 88947162
(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)propoxy]propanoate
CID 89137202
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
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate (CID 166945532) is (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate is O=C(CCCSSCCCCO)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate?
The InChIKey is ONEUDSRHSZIJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c14-7-1-2-8-19-20-9-3-4-12(17)18-13-10(15)5-6-11(13)16/h14H,1-9H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate has a molecular weight of 321.42 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(4-hydroxybutyldisulfanyl)butanoate is sourced from PubChem (CID 166945532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).