methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate

C10H12BrNO2S — CID 82841524

IUPACmethyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccc(N)cc1Br
InChIInChI=1S/C10H12BrNO2S/c1-6(10(13)14-2)15-9-4-3-7(12)5-8(9)11/h3-6H,12H2,1-2H3
InChIKeyUJMTWWWMZSJYLM-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.68
Rot. Bonds3

About methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate

methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate (PubChem CID 82841524) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate
PubChem CID82841524
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Namemethyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccc(N)cc1Br
InChIInChI=1S/C10H12BrNO2S/c1-6(10(13)14-2)15-9-4-3-7(12)5-8(9)11/h3-6H,12H2,1-2H3
InChIKeyUJMTWWWMZSJYLM-UHFFFAOYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
CID 82841346
3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
CID 82840916
2-(4-amino-2-methoxyphenyl)sulfanylpropanamide
CID 79822587
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
2-(4-amino-2-fluorophenyl)sulfanylpropanamide
CID 43303751
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 82840597
methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
CID 139690013
2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide
CID 82840579
methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
CID 65206495
methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60529613
methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate
CID 113384609
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 82841898

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate (CID 82841524) is methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate is COC(=O)C(C)Sc1ccc(N)cc1Br.
What is the InChIKey of methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate?
The InChIKey is UJMTWWWMZSJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-6(10(13)14-2)15-9-4-3-7(12)5-8(9)11/h3-6H,12H2,1-2H3.
What are the key properties of methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate?
methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate has a molecular weight of 290.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate is sourced from PubChem (CID 82841524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).