methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate

C13H18BrNO2S — CID 113373530

IUPACmethyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate
SMILESCCCCC(Sc1cc(Br)ccc1N)C(=O)OC
InChIInChI=1S/C13H18BrNO2S/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5,15H2,1-2H3
InChIKeyOQXMKLNTQZYLHX-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate

methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate (PubChem CID 113373530) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate
PubChem CID113373530
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Namemethyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate
SMILESCCCCC(Sc1cc(Br)ccc1N)C(=O)OC
InChIInChI=1S/C13H18BrNO2S/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5,15H2,1-2H3
InChIKeyOQXMKLNTQZYLHX-UHFFFAOYSA-N
XLogP3.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate?
The IUPAC name of methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate (CID 113373530) is methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate.
What is the SMILES notation for methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate?
The canonical SMILES for methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate is CCCCC(Sc1cc(Br)ccc1N)C(=O)OC.
What is the InChIKey of methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate?
The InChIKey is OQXMKLNTQZYLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5,15H2,1-2H3.
What are the key properties of methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate?
methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate has a molecular weight of 332.26 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate is sourced from PubChem (CID 113373530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).