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

C17H20BrIO4S — CID 142962431

IUPAC2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
SMILESCOc1c(C)c2c(c(OCCSI)c1C/C=C(\C)CBr)C(=O)OC2
InChIInChI=1S/C17H20BrIO4S/c1-10(8-18)4-5-12-15(21-3)11(2)13-9-23-17(20)14(13)16(12)22-6-7-24-19/h4H,5-9H2,1-3H3/b10-4+
InChIKeyLIVYBOORJWXFOT-ONNFQVAWSA-N
MW527.22 g/mol
LogP5.02
Rot. Bonds8

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

2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite (PubChem CID 142962431) has the molecular formula C17H20BrIO4S and a molecular weight of 527.22 g/mol. Its IUPAC name is 2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite.

Molecular Properties

Compound Name2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
PubChem CID142962431
Molecular FormulaC17H20BrIO4S
Molecular Weight527.22 g/mol
Exact Mass525.93
IUPAC Name2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
SMILESCOc1c(C)c2c(c(OCCSI)c1C/C=C(\C)CBr)C(=O)OC2
InChIInChI=1S/C17H20BrIO4S/c1-10(8-18)4-5-12-15(21-3)11(2)13-9-23-17(20)14(13)16(12)22-6-7-24-19/h4H,5-9H2,1-3H3/b10-4+
InChIKeyLIVYBOORJWXFOT-ONNFQVAWSA-N
XLogP5.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.22
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one
CID 67019129
2-[[5-[(E)-3-(bromomethyl)pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 142962659
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
2-[[6-[(E)-4-amino-3-methylbut-2-enyl]-7-methoxy-8-methyl-1,4-dihydro-2,3-benzodioxin-5-yl]oxy]ethyl thiohypoiodite
CID 142968071
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
6-[(E)-4-(3,3-dihydroxyoxiran-2-yl)-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 163708457
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?
The IUPAC name of 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) is 2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite.
What is the SMILES notation for 2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?
The canonical SMILES for 2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite is COc1c(C)c2c(c(OCCSI)c1C/C=C(\C)CBr)C(=O)OC2.
What is the InChIKey of 2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?
The InChIKey is LIVYBOORJWXFOT-ONNFQVAWSA-N. The full InChI is InChI=1S/C17H20BrIO4S/c1-10(8-18)4-5-12-15(21-3)11(2)13-9-23-17(20)14(13)16(12)22-6-7-24-19/h4H,5-9H2,1-3H3/b10-4+.
What are the key properties of 2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?
2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite has a molecular weight of 527.22 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite is sourced from PubChem (CID 142962431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).