2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione

C16H23NO4S — CID 168975357

IUPAC2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
SMILESCC(C)(C)S(C)(C)OCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H23NO4S/c1-16(2,3)22(4,5)21-11-10-20-17-14(18)12-8-6-7-9-13(12)15(17)19/h6-9H,10-11H2,1-5H3
InChIKeyWMWPOPBWCLGZJJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione

2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione (PubChem CID 168975357) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
PubChem CID168975357
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
SMILESCC(C)(C)S(C)(C)OCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H23NO4S/c1-16(2,3)22(4,5)21-11-10-20-17-14(18)12-8-6-7-9-13(12)15(17)19/h6-9H,10-11H2,1-5H3
InChIKeyWMWPOPBWCLGZJJ-UHFFFAOYSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione (CID 168975357) is 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione is CC(C)(C)S(C)(C)OCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione?
The InChIKey is WMWPOPBWCLGZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)22(4,5)21-11-10-20-17-14(18)12-8-6-7-9-13(12)15(17)19/h6-9H,10-11H2,1-5H3.
What are the key properties of 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione?
2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione has a molecular weight of 325.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione is sourced from PubChem (CID 168975357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).