2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione

C14H17NO4S — CID 174150019

IUPAC2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione
SMILESCOC(CSCCN1C(=O)c2ccccc2C1=O)OC
InChIInChI=1S/C14H17NO4S/c1-18-12(19-2)9-20-8-7-15-13(16)10-5-3-4-6-11(10)14(15)17/h3-6,12H,7-9H2,1-2H3
InChIKeyOEURKKLJKCFIGY-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.63
Rot. Bonds7

About 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione

2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione (PubChem CID 174150019) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione
PubChem CID174150019
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione
SMILESCOC(CSCCN1C(=O)c2ccccc2C1=O)OC
InChIInChI=1S/C14H17NO4S/c1-18-12(19-2)9-20-8-7-15-13(16)10-5-3-4-6-11(10)14(15)17/h3-6,12H,7-9H2,1-2H3
InChIKeyOEURKKLJKCFIGY-UHFFFAOYSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione
CID 115677521
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915488
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione (CID 174150019) is 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione is COC(CSCCN1C(=O)c2ccccc2C1=O)OC.
What is the InChIKey of 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione?
The InChIKey is OEURKKLJKCFIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-18-12(19-2)9-20-8-7-15-13(16)10-5-3-4-6-11(10)14(15)17/h3-6,12H,7-9H2,1-2H3.
What are the key properties of 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione?
2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione has a molecular weight of 295.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 174150019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).