(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate

C11H15NO5S — CID 90193619

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate
SMILESCCCSC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H15NO5S/c1-2-7-18-11(16)6-5-10(15)17-12-8(13)3-4-9(12)14/h2-7H2,1H3
InChIKeyMSQOEWZGRCWYBQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.04
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate (PubChem CID 90193619) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate
PubChem CID90193619
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate
SMILESCCCSC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H15NO5S/c1-2-7-18-11(16)6-5-10(15)17-12-8(13)3-4-9(12)14/h2-7H2,1H3
InChIKeyMSQOEWZGRCWYBQ-UHFFFAOYSA-N
XLogP1.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
tributyl-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]phosphanium
CID 102579235
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2-methylidene-5-oxopyrrolidin-1-yl) 3-propylsulfanylpropanoate
CID 154964233
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 4-(didodecylamino)-4-oxobutanoate
CID 102377713
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;propane
CID 144633595

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate (CID 90193619) is (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate is CCCSC(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate?
The InChIKey is MSQOEWZGRCWYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-2-7-18-11(16)6-5-10(15)17-12-8(13)3-4-9(12)14/h2-7H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate has a molecular weight of 273.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate is sourced from PubChem (CID 90193619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).