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

C11H12Br2OS — CID 131474617

IUPAC3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
SMILESCSc1c(CBr)cccc1C(=O)CCBr
InChIInChI=1S/C11H12Br2OS/c1-15-11-8(7-13)3-2-4-9(11)10(14)5-6-12/h2-4H,5-7H2,1H3
InChIKeyFYDQYUGBVAZBND-UHFFFAOYSA-N
MW352.09 g/mol
LogP4.27
Rot. Bonds5

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

3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one (PubChem CID 131474617) has the molecular formula C11H12Br2OS and a molecular weight of 352.09 g/mol. Its IUPAC name is 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
PubChem CID131474617
Molecular FormulaC11H12Br2OS
Molecular Weight352.09 g/mol
Exact Mass349.90
IUPAC Name3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
SMILESCSc1c(CBr)cccc1C(=O)CCBr
InChIInChI=1S/C11H12Br2OS/c1-15-11-8(7-13)3-2-4-9(11)10(14)5-6-12/h2-4H,5-7H2,1H3
InChIKeyFYDQYUGBVAZBND-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.09
LogP ≤ 54.27
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

2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
CID 118813812
1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
CID 118824415
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992
1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one
CID 147132492
3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
CID 134624556
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131309989

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one (CID 131474617) is 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one is CSc1c(CBr)cccc1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one?
The InChIKey is FYDQYUGBVAZBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2OS/c1-15-11-8(7-13)3-2-4-9(11)10(14)5-6-12/h2-4H,5-7H2,1H3.
What are the key properties of 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one?
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one has a molecular weight of 352.09 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one is sourced from PubChem (CID 131474617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).