1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one

C11H13BrOS — CID 131382106

IUPAC1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(SC)c1CBr
InChIInChI=1S/C11H13BrOS/c1-3-10(13)8-5-4-6-11(14-2)9(8)7-12/h4-6H,3,7H2,1-2H3
InChIKeyOXYGJFIYYPZYMA-UHFFFAOYSA-N
MW273.19 g/mol
LogP3.90
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one

1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one (PubChem CID 131382106) has the molecular formula C11H13BrOS and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
PubChem CID131382106
Molecular FormulaC11H13BrOS
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(SC)c1CBr
InChIInChI=1S/C11H13BrOS/c1-3-10(13)8-5-4-6-11(14-2)9(8)7-12/h4-6H,3,7H2,1-2H3
InChIKeyOXYGJFIYYPZYMA-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
CID 130780344
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
1-[2-(methyldisulfanyl)phenyl]propan-1-one
CID 174805694
1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815386
1-(2-ethyl-3-fluorophenyl)propan-1-one
CID 118801897
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640852
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640798
1-(4-methylsulfanylnaphthalen-1-yl)propan-1-one
CID 15650188
1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 118843566
1-[3-(difluoromethyl)-2-fluorophenyl]propan-1-one
CID 126971228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one (CID 131382106) is 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one is CCC(=O)c1cccc(SC)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one?
The InChIKey is OXYGJFIYYPZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-3-10(13)8-5-4-6-11(14-2)9(8)7-12/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one?
1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one has a molecular weight of 273.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one is sourced from PubChem (CID 131382106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).