(2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C17H17NO6S — CID 3986768

IUPAC(2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)OC1CCOC1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17NO6S/c1-25-9-7-12(16(21)24-13-6-8-23-17(13)22)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-5,12-13H,6-9H2,1H3
InChIKeyBZKFGRNXEYERHW-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.26
Rot. Bonds6

About (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

(2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 3986768) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID3986768
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name(2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)OC1CCOC1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17NO6S/c1-25-9-7-12(16(21)24-13-6-8-23-17(13)22)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-5,12-13H,6-9H2,1H3
InChIKeyBZKFGRNXEYERHW-UHFFFAOYSA-N
XLogP1.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 3986768) is (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCCC(C(=O)OC1CCOC1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is BZKFGRNXEYERHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-25-9-7-12(16(21)24-13-6-8-23-17(13)22)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-5,12-13H,6-9H2,1H3.
What are the key properties of (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
(2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 363.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 3986768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).