2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one

C12H15BrO2S — CID 134618681

IUPAC2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
SMILESCCOc1c(SC)cccc1C(=O)C(C)Br
InChIInChI=1S/C12H15BrO2S/c1-4-15-12-9(11(14)8(2)13)6-5-7-10(12)16-3/h5-8H,4H2,1-3H3
InChIKeyZSHVWCVQJVOHOY-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.77
Rot. Bonds5

About 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one

2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one (PubChem CID 134618681) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
PubChem CID134618681
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
SMILESCCOc1c(SC)cccc1C(=O)C(C)Br
InChIInChI=1S/C12H15BrO2S/c1-4-15-12-9(11(14)8(2)13)6-5-7-10(12)16-3/h5-8H,4H2,1-3H3
InChIKeyZSHVWCVQJVOHOY-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
CID 130896284
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
(2-ethoxy-3-methylsulfanylphenyl)methanol
CID 118269349
2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one (CID 134618681) is 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one is CCOc1c(SC)cccc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one?
The InChIKey is ZSHVWCVQJVOHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-4-15-12-9(11(14)8(2)13)6-5-7-10(12)16-3/h5-8H,4H2,1-3H3.
What are the key properties of 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one?
2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one has a molecular weight of 303.22 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 134618681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).