2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione

C17H21NO4S — CID 170222460

IUPAC2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione
SMILESCC(COCC1(C)CO1)SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21NO4S/c1-12(9-21-10-17(2)11-22-17)23-8-7-18-15(19)13-5-3-4-6-14(13)16(18)20/h3-6,12H,7-11H2,1-2H3
InChIKeyVGNSDQJKZQEMHD-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.21
Rot. Bonds8

About 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione

2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 170222460) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione
PubChem CID170222460
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione
SMILESCC(COCC1(C)CO1)SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21NO4S/c1-12(9-21-10-17(2)11-22-17)23-8-7-18-15(19)13-5-3-4-6-14(13)16(18)20/h3-6,12H,7-11H2,1-2H3
InChIKeyVGNSDQJKZQEMHD-UHFFFAOYSA-N
XLogP2.21
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 46512653
2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione
CID 122459258
2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione
CID 174150019
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 155155161
2-[2-[(4S)-4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]isoindole-1,3-dione
CID 2583395
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione (CID 170222460) is 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione is CC(COCC1(C)CO1)SCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is VGNSDQJKZQEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-12(9-21-10-17(2)11-22-17)23-8-7-18-15(19)13-5-3-4-6-14(13)16(18)20/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 335.43 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 170222460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).