ethyl 6-(2-aminophenyl)sulfanylhexanoate

C14H21NO2S — CID 22010588

IUPACethyl 6-(2-aminophenyl)sulfanylhexanoate
SMILESCCOC(=O)CCCCCSc1ccccc1N
InChIInChI=1S/C14H21NO2S/c1-2-17-14(16)10-4-3-7-11-18-13-9-6-5-8-12(13)15/h5-6,8-9H,2-4,7,10-11,15H2,1H3
InChIKeyLXAAJVTWTSNTPX-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.48
Rot. Bonds8

About ethyl 6-(2-aminophenyl)sulfanylhexanoate

ethyl 6-(2-aminophenyl)sulfanylhexanoate (PubChem CID 22010588) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 6-(2-aminophenyl)sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 6-(2-aminophenyl)sulfanylhexanoate
PubChem CID22010588
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 6-(2-aminophenyl)sulfanylhexanoate
SMILESCCOC(=O)CCCCCSc1ccccc1N
InChIInChI=1S/C14H21NO2S/c1-2-17-14(16)10-4-3-7-11-18-13-9-6-5-8-12(13)15/h5-6,8-9H,2-4,7,10-11,15H2,1H3
InChIKeyLXAAJVTWTSNTPX-UHFFFAOYSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-(2-aminophenyl)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 ethyl 6-(2-aminophenyl)sulfanylhexanoate?
The IUPAC name of ethyl 6-(2-aminophenyl)sulfanylhexanoate (CID 22010588) is ethyl 6-(2-aminophenyl)sulfanylhexanoate.
What is the SMILES notation for ethyl 6-(2-aminophenyl)sulfanylhexanoate?
The canonical SMILES for ethyl 6-(2-aminophenyl)sulfanylhexanoate is CCOC(=O)CCCCCSc1ccccc1N.
What is the InChIKey of ethyl 6-(2-aminophenyl)sulfanylhexanoate?
The InChIKey is LXAAJVTWTSNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-17-14(16)10-4-3-7-11-18-13-9-6-5-8-12(13)15/h5-6,8-9H,2-4,7,10-11,15H2,1H3.
What are the key properties of ethyl 6-(2-aminophenyl)sulfanylhexanoate?
ethyl 6-(2-aminophenyl)sulfanylhexanoate has a molecular weight of 267.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-aminophenyl)sulfanylhexanoate is sourced from PubChem (CID 22010588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).