2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate

C21H23NO2S — CID 58727262

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCSC2=NCc3ccccc32)cc1
InChIInChI=1S/C21H23NO2S/c1-21(2,3)17-10-8-15(9-11-17)20(23)24-12-13-25-19-18-7-5-4-6-16(18)14-22-19/h4-11H,12-14H2,1-3H3
InChIKeyUXEDVOFMGCLCTR-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.83
Rot. Bonds4

About 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate

2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate (PubChem CID 58727262) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate
PubChem CID58727262
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCSC2=NCc3ccccc32)cc1
InChIInChI=1S/C21H23NO2S/c1-21(2,3)17-10-8-15(9-11-17)20(23)24-12-13-25-19-18-7-5-4-6-16(18)14-22-19/h4-11H,12-14H2,1-3H3
InChIKeyUXEDVOFMGCLCTR-UHFFFAOYSA-N
XLogP4.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
CID 56929711
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
CID 58726867
Ethyl 2-(benzoylamino)-5-[4-(methoxycarbonyl)benzylidene]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135402585
ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate
CID 163978118
Methyl 4-[[(2-benzylsulfanyl-2-methylpropylidene)amino]methyl]benzoate
CID 19378126
5-(4,5-dihydro-1,3-thiazol-2-yl)-3H-2-benzofuran-1-one
CID 23144029
2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate
CID 58726991
2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
CID 58727071
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate
CID 58727148
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate
CID 58727223
Methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate
CID 59994749
Methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate
CID 66619218

Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate (CID 58727262) is 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCCSC2=NCc3ccccc32)cc1.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate?
The InChIKey is UXEDVOFMGCLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-21(2,3)17-10-8-15(9-11-17)20(23)24-12-13-25-19-18-7-5-4-6-16(18)14-22-19/h4-11H,12-14H2,1-3H3.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate has a molecular weight of 353.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate is sourced from PubChem (CID 58727262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).