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

C10H11BrOS — CID 130780344

IUPAC1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S)c1CBr
InChIInChI=1S/C10H11BrOS/c1-2-9(12)7-4-3-5-10(13)8(7)6-11/h3-5,13H,2,6H2,1H3
InChIKeyOYRMURHJGVRBKG-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.46
Rot. Bonds3

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

1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one (PubChem CID 130780344) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
PubChem CID130780344
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S)c1CBr
InChIInChI=1S/C10H11BrOS/c1-2-9(12)7-4-3-5-10(13)8(7)6-11/h3-5,13H,2,6H2,1H3
InChIKeyOYRMURHJGVRBKG-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.46
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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Related Compounds

1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
CID 131382106
1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one
CID 131145701
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
1-(2-bromo-6-sulfanylphenyl)propan-1-one
CID 118830121
1-(2-ethyl-3-fluorophenyl)propan-1-one
CID 118801897
1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one
CID 118843636
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
1-(2-methyl-6-sulfanylphenyl)propan-1-one
CID 130776654
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
CID 131417026

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one (CID 130780344) is 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one is CCC(=O)c1cccc(S)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one?
The InChIKey is OYRMURHJGVRBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-2-9(12)7-4-3-5-10(13)8(7)6-11/h3-5,13H,2,6H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one?
1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one has a molecular weight of 259.17 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one is sourced from PubChem (CID 130780344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).