2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite

C19H24BrIO3S — CID 142962659

IUPAC2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
SMILESCC/C(=C\Cc1c(CC)c(C)c2c(c1OCCSI)C(=O)OC2)CBr
InChIInChI=1S/C19H24BrIO3S/c1-4-13(10-20)6-7-15-14(5-2)12(3)16-11-24-19(22)17(16)18(15)23-8-9-25-21/h6H,4-5,7-11H2,1-3H3/b13-6+
InChIKeyPBLZVYNAUIMMRN-AWNIVKPZSA-N
MW539.27 g/mol
LogP5.96
Rot. Bonds9

About 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite

2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite (PubChem CID 142962659) has the molecular formula C19H24BrIO3S and a molecular weight of 539.27 g/mol. Its IUPAC name is 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite.

Molecular Properties

Compound Name2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
PubChem CID142962659
Molecular FormulaC19H24BrIO3S
Molecular Weight539.27 g/mol
Exact Mass537.97
IUPAC Name2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
SMILESCC/C(=C\Cc1c(CC)c(C)c2c(c1OCCSI)C(=O)OC2)CBr
InChIInChI=1S/C19H24BrIO3S/c1-4-13(10-20)6-7-15-14(5-2)12(3)16-11-24-19(22)17(16)18(15)23-8-9-25-21/h6H,4-5,7-11H2,1-3H3/b13-6+
InChIKeyPBLZVYNAUIMMRN-AWNIVKPZSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.27
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 143041182
2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 142962431
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;5-ethyl-6-[(E)-3-(hydroxymethyl)pent-2-enyl]-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;methanol
CID 161244705
(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite
CID 143041225
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628
[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
CID 67011550
6-[(E)-4-bromo-3-methylbut-2-enyl]-5-ethyl-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]phosphonic acid
CID 161375927
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal
CID 159454778
butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal
CID 173213647
2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid
CID 67010234
5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521173
[3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid
CID 142774761

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?
The IUPAC name of 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite (CID 142962659) is 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite.
What is the SMILES notation for 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?
The canonical SMILES for 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite is CC/C(=C\Cc1c(CC)c(C)c2c(c1OCCSI)C(=O)OC2)CBr.
What is the InChIKey of 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?
The InChIKey is PBLZVYNAUIMMRN-AWNIVKPZSA-N. The full InChI is InChI=1S/C19H24BrIO3S/c1-4-13(10-20)6-7-15-14(5-2)12(3)16-11-24-19(22)17(16)18(15)23-8-9-25-21/h6H,4-5,7-11H2,1-3H3/b13-6+.
What are the key properties of 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?
2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite has a molecular weight of 539.27 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite is sourced from PubChem (CID 142962659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).