ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate

C13H18BrNO2S — CID 62803023

IUPACethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate
SMILESCCNC(CSc1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C13H18BrNO2S/c1-3-15-12(13(16)17-4-2)9-18-11-7-5-6-10(14)8-11/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyPLWXIYYHCIGSML-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.08
Rot. Bonds7

About ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate

ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate (PubChem CID 62803023) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate
PubChem CID62803023
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Nameethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate
SMILESCCNC(CSc1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C13H18BrNO2S/c1-3-15-12(13(16)17-4-2)9-18-11-7-5-6-10(14)8-11/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyPLWXIYYHCIGSML-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
CID 55120204
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 63238103
2-acetamido-3-(3-bromophenyl)sulfanyl-N-propylpropanamide
CID 4562126
1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66158840
1-(3-bromophenyl)-3-(3-bromophenyl)sulfanyl-N-ethylpropan-2-amine
CID 66161199
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(4-fluorophenyl)ethanamine
CID 66158848
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 3972925
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
1-(3-bromophenyl)sulfanylhexan-2-ylhydrazine
CID 105238265
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide
CID 3657102

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate?
The IUPAC name of ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate (CID 62803023) is ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate?
The canonical SMILES for ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate is CCNC(CSc1cccc(Br)c1)C(=O)OCC.
What is the InChIKey of ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate?
The InChIKey is PLWXIYYHCIGSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-3-15-12(13(16)17-4-2)9-18-11-7-5-6-10(14)8-11/h5-8,12,15H,3-4,9H2,1-2H3.
What are the key properties of ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate?
ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate has a molecular weight of 332.26 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate is sourced from PubChem (CID 62803023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).