1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one

C10H11BrOS — CID 130777717

IUPAC1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1cccc(S)c1C
InChIInChI=1S/C10H11BrOS/c1-6-8(10(11)7(2)12)4-3-5-9(6)13/h3-5,10,13H,1-2H3
InChIKeyUSLRWNIQGHGHSD-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.31
Rot. Bonds2

About 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one

1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one (PubChem CID 130777717) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one
PubChem CID130777717
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1cccc(S)c1C
InChIInChI=1S/C10H11BrOS/c1-6-8(10(11)7(2)12)4-3-5-9(6)13/h3-5,10,13H,1-2H3
InChIKeyUSLRWNIQGHGHSD-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one (CID 130777717) is 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one is CC(=O)C(Br)c1cccc(S)c1C.
What is the InChIKey of 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one?
The InChIKey is USLRWNIQGHGHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-6-8(10(11)7(2)12)4-3-5-9(6)13/h3-5,10,13H,1-2H3.
What are the key properties of 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one?
1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one has a molecular weight of 259.17 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 130777717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).