1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one

C9H10BrNOS — CID 130784586

IUPAC1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cccc(S)c1N
InChIInChI=1S/C9H10BrNOS/c1-5(10)9(12)6-3-2-4-7(13)8(6)11/h2-5,13H,11H2,1H3
InChIKeyHBESLIXEJLPLCH-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.52
Rot. Bonds2

About 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one

1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one (PubChem CID 130784586) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one.

Molecular Properties

Compound Name1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
PubChem CID130784586
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cccc(S)c1N
InChIInChI=1S/C9H10BrNOS/c1-5(10)9(12)6-3-2-4-7(13)8(6)11/h2-5,13H,11H2,1H3
InChIKeyHBESLIXEJLPLCH-UHFFFAOYSA-N
XLogP2.52
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
CID 130896284
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one
CID 91120134
2-bromo-1-pyren-1-ylpropan-1-one
CID 87512368
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one?
The IUPAC name of 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one (CID 130784586) is 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one.
What is the SMILES notation for 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one?
The canonical SMILES for 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one is CC(Br)C(=O)c1cccc(S)c1N.
What is the InChIKey of 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one?
The InChIKey is HBESLIXEJLPLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNOS/c1-5(10)9(12)6-3-2-4-7(13)8(6)11/h2-5,13H,11H2,1H3.
What are the key properties of 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one?
1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one has a molecular weight of 260.16 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one is sourced from PubChem (CID 130784586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).