tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate

C16H19BrINO4S — CID 129077166

IUPACtert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2cc(Br)ccc2C1COCCSI
InChIInChI=1S/C16H19BrINO4S/c1-16(2,3)23-15(21)19-13(9-22-6-7-24-18)11-5-4-10(17)8-12(11)14(19)20/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyLUPRNVYQOACMRS-UHFFFAOYSA-N
MW528.21 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 129077166) has the molecular formula C16H19BrINO4S and a molecular weight of 528.21 g/mol. Its IUPAC name is tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
PubChem CID129077166
Molecular FormulaC16H19BrINO4S
Molecular Weight528.21 g/mol
Exact Mass526.93
IUPAC Nametert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2cc(Br)ccc2C1COCCSI
InChIInChI=1S/C16H19BrINO4S/c1-16(2,3)23-15(21)19-13(9-22-6-7-24-18)11-5-4-10(17)8-12(11)14(19)20/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyLUPRNVYQOACMRS-UHFFFAOYSA-N
XLogP4.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.21
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968732
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968678
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315
tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 171062812
tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate (CID 129077166) is tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2cc(Br)ccc2C1COCCSI.
What is the InChIKey of tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is LUPRNVYQOACMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrINO4S/c1-16(2,3)23-15(21)19-13(9-22-6-7-24-18)11-5-4-10(17)8-12(11)14(19)20/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 528.21 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 129077166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).