2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone

C10H11BrOS — CID 12850094

IUPAC2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
SMILESCSc1cc(C(=O)CBr)ccc1C
InChIInChI=1S/C10H11BrOS/c1-7-3-4-8(9(12)6-11)5-10(7)13-2/h3-5H,6H2,1-2H3
InChIKeyGIXCRJCIVDUZFO-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.29
Rot. Bonds3

About 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone

2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone (PubChem CID 12850094) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
PubChem CID12850094
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
SMILESCSc1cc(C(=O)CBr)ccc1C
InChIInChI=1S/C10H11BrOS/c1-7-3-4-8(9(12)6-11)5-10(7)13-2/h3-5H,6H2,1-2H3
InChIKeyGIXCRJCIVDUZFO-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.29
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-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
2-bromo-1-(6-methylsulfanylnaphthalen-2-yl)ethanone
CID 54038986
2-bromo-1-(4-iodo-3-methylphenyl)ethanone
CID 91882538
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
CID 159915829
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
ethane;(4-methyl-3-methylsulfanylphenyl)methanol
CID 143859740
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
1-(4-acetyl-3-fluorophenyl)-2-bromoethanone
CID 19853167

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone (CID 12850094) is 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone is CSc1cc(C(=O)CBr)ccc1C.
What is the InChIKey of 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone?
The InChIKey is GIXCRJCIVDUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-7-3-4-8(9(12)6-11)5-10(7)13-2/h3-5H,6H2,1-2H3.
What are the key properties of 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone?
2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone has a molecular weight of 259.17 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 12850094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).