1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one

C10H12BrNOS — CID 166642088

IUPAC1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one
SMILESCSc1cccc(N)c1CC(=O)CBr
InChIInChI=1S/C10H12BrNOS/c1-14-10-4-2-3-9(12)8(10)5-7(13)6-11/h2-4H,5-6,12H2,1H3
InChIKeyBHXMVSFEZRGITQ-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.50
Rot. Bonds4

About 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one

1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one (PubChem CID 166642088) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one.

Molecular Properties

Compound Name1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one
PubChem CID166642088
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one
SMILESCSc1cccc(N)c1CC(=O)CBr
InChIInChI=1S/C10H12BrNOS/c1-14-10-4-2-3-9(12)8(10)5-7(13)6-11/h2-4H,5-6,12H2,1H3
InChIKeyBHXMVSFEZRGITQ-UHFFFAOYSA-N
XLogP2.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815386
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
CID 134645419
1-bromo-3-[2-fluoro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641353
1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 166641936
1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one
CID 118854801
1-chloro-3-(2-fluoro-6-methylsulfanylphenyl)propan-2-one
CID 170836622
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616251
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
1-bromo-3-[2-bromo-6-(bromomethyl)phenyl]propan-2-one
CID 131269888
1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131405770

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one?
The IUPAC name of 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one (CID 166642088) is 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one.
What is the SMILES notation for 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one?
The canonical SMILES for 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one is CSc1cccc(N)c1CC(=O)CBr.
What is the InChIKey of 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one?
The InChIKey is BHXMVSFEZRGITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-14-10-4-2-3-9(12)8(10)5-7(13)6-11/h2-4H,5-6,12H2,1H3.
What are the key properties of 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one?
1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one has a molecular weight of 274.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one is sourced from PubChem (CID 166642088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).