[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite

C12H14BrIO2S — CID 143114344

IUPAC[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite
SMILESCOc1cc(C(C)C)c(SI)cc1C(=O)CBr
InChIInChI=1S/C12H14BrIO2S/c1-7(2)8-4-11(16-3)9(10(15)6-13)5-12(8)17-14/h4-5,7H,6H2,1-3H3
InChIKeyPUPRXCKUQWFPPC-UHFFFAOYSA-N
MW429.12 g/mol
LogP4.84
Rot. Bonds5

About [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite

[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite (PubChem CID 143114344) has the molecular formula C12H14BrIO2S and a molecular weight of 429.12 g/mol. Its IUPAC name is [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite.

Molecular Properties

Compound Name[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite
PubChem CID143114344
Molecular FormulaC12H14BrIO2S
Molecular Weight429.12 g/mol
Exact Mass427.89
IUPAC Name[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite
SMILESCOc1cc(C(C)C)c(SI)cc1C(=O)CBr
InChIInChI=1S/C12H14BrIO2S/c1-7(2)8-4-11(16-3)9(10(15)6-13)5-12(8)17-14/h4-5,7H,6H2,1-3H3
InChIKeyPUPRXCKUQWFPPC-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.12
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one
CID 117392852
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone
CID 171012232
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
1-(2,4-dimethoxy-5-propan-2-ylphenyl)-2-phenylethanone
CID 68974432
2-bromo-1-(2-iodo-3-methoxy-5-nitrophenyl)ethanone
CID 171011664
2-bromo-1-[2-methoxy-5-(4-methoxyphenyl)phenyl]ethanone
CID 59113906
N-[3-(2-bromoacetyl)-4-methoxyphenyl]acetamide
CID 82489606
2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone
CID 156502988
2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione
CID 160540811
2-bromo-1-(5-fluoro-2-hydroxy-3-methoxyphenyl)ethanone
CID 171020270

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite?
The IUPAC name of [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite (CID 143114344) is [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite.
What is the SMILES notation for [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite?
The canonical SMILES for [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite is COc1cc(C(C)C)c(SI)cc1C(=O)CBr.
What is the InChIKey of [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite?
The InChIKey is PUPRXCKUQWFPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIO2S/c1-7(2)8-4-11(16-3)9(10(15)6-13)5-12(8)17-14/h4-5,7H,6H2,1-3H3.
What are the key properties of [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite?
[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite has a molecular weight of 429.12 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] thiohypoiodite is sourced from PubChem (CID 143114344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).