5-(2-methoxyethylsulfanyl)isoindol-1-one

C11H11NO2S — CID 129205191

IUPAC5-(2-methoxyethylsulfanyl)isoindol-1-one
SMILESCOCCSc1ccc2c(c1)C=NC2=O
InChIInChI=1S/C11H11NO2S/c1-14-4-5-15-9-2-3-10-8(6-9)7-12-11(10)13/h2-3,6-7H,4-5H2,1H3
InChIKeyDCELOVGUUDOOBC-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.00
Rot. Bonds4

About 5-(2-methoxyethylsulfanyl)isoindol-1-one

5-(2-methoxyethylsulfanyl)isoindol-1-one (PubChem CID 129205191) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfanyl)isoindol-1-one.

Molecular Properties

Compound Name5-(2-methoxyethylsulfanyl)isoindol-1-one
PubChem CID129205191
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name5-(2-methoxyethylsulfanyl)isoindol-1-one
SMILESCOCCSc1ccc2c(c1)C=NC2=O
InChIInChI=1S/C11H11NO2S/c1-14-4-5-15-9-2-3-10-8(6-9)7-12-11(10)13/h2-3,6-7H,4-5H2,1H3
InChIKeyDCELOVGUUDOOBC-UHFFFAOYSA-N
XLogP2.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfanyl)isoindol-1-one?
The IUPAC name of 5-(2-methoxyethylsulfanyl)isoindol-1-one (CID 129205191) is 5-(2-methoxyethylsulfanyl)isoindol-1-one.
What is the SMILES notation for 5-(2-methoxyethylsulfanyl)isoindol-1-one?
The canonical SMILES for 5-(2-methoxyethylsulfanyl)isoindol-1-one is COCCSc1ccc2c(c1)C=NC2=O.
What is the InChIKey of 5-(2-methoxyethylsulfanyl)isoindol-1-one?
The InChIKey is DCELOVGUUDOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-4-5-15-9-2-3-10-8(6-9)7-12-11(10)13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 5-(2-methoxyethylsulfanyl)isoindol-1-one?
5-(2-methoxyethylsulfanyl)isoindol-1-one has a molecular weight of 221.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfanyl)isoindol-1-one is sourced from PubChem (CID 129205191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).