[4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate

C11H11BrO3S — CID 3017666

IUPAC[4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate
SMILESCSc1cc(OC(C)=O)ccc1C(=O)CBr
InChIInChI=1S/C11H11BrO3S/c1-7(13)15-8-3-4-9(10(14)6-12)11(5-8)16-2/h3-5H,6H2,1-2H3
InChIKeyWXGUAWDYFDYWSE-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.91
Rot. Bonds4

About [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate

[4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate (PubChem CID 3017666) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate.

Molecular Properties

Compound Name[4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate
PubChem CID3017666
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Name[4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate
SMILESCSc1cc(OC(C)=O)ccc1C(=O)CBr
InChIInChI=1S/C11H11BrO3S/c1-7(13)15-8-3-4-9(10(14)6-12)11(5-8)16-2/h3-5H,6H2,1-2H3
InChIKeyWXGUAWDYFDYWSE-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
[3-(3-methylsulfanylpropanoyl)phenyl] acetate
CID 146010603
(3-methyl-4-prop-1-en-2-ylphenyl) acetate
CID 21189087
1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
CID 131527600
[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
CID 24975107
1-[4-(3-bromopropoxy)-2-methylphenyl]ethanone
CID 11777949
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
CID 12850094

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate?
The IUPAC name of [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate (CID 3017666) is [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate.
What is the SMILES notation for [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate?
The canonical SMILES for [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate is CSc1cc(OC(C)=O)ccc1C(=O)CBr.
What is the InChIKey of [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate?
The InChIKey is WXGUAWDYFDYWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c1-7(13)15-8-3-4-9(10(14)6-12)11(5-8)16-2/h3-5H,6H2,1-2H3.
What are the key properties of [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate?
[4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate has a molecular weight of 303.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate is sourced from PubChem (CID 3017666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).