3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one

C10H11BrOS — CID 130777647

IUPAC3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCBr)cc1S
InChIInChI=1S/C10H11BrOS/c1-7-2-3-8(6-10(7)13)9(12)4-5-11/h2-3,6,13H,4-5H2,1H3
InChIKeyGENGFTYWBYGOSS-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.25
Rot. Bonds3

About 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one

3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one (PubChem CID 130777647) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
PubChem CID130777647
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCBr)cc1S
InChIInChI=1S/C10H11BrOS/c1-7-2-3-8(6-10(7)13)9(12)4-5-11/h2-3,6,13H,4-5H2,1H3
InChIKeyGENGFTYWBYGOSS-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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

3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one
CID 118801909
2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657534
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
CID 131412856
2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 131075129
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
CID 134624843
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282
ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134631936
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one (CID 130777647) is 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one is Cc1ccc(C(=O)CCBr)cc1S.
What is the InChIKey of 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one?
The InChIKey is GENGFTYWBYGOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-7-2-3-8(6-10(7)13)9(12)4-5-11/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one?
3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one has a molecular weight of 259.17 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 130777647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).