ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate

C13H18FNO2S — CID 55019544

IUPACethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
SMILESCCOC(=O)CSC(c1cccc(F)c1)C(C)N
InChIInChI=1S/C13H18FNO2S/c1-3-17-12(16)8-18-13(9(2)15)10-5-4-6-11(14)7-10/h4-7,9,13H,3,8,15H2,1-2H3
InChIKeyBWNJJTLBCGGSNA-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.51
Rot. Bonds6

About ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate

ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate (PubChem CID 55019544) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
PubChem CID55019544
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
SMILESCCOC(=O)CSC(c1cccc(F)c1)C(C)N
InChIInChI=1S/C13H18FNO2S/c1-3-17-12(16)8-18-13(9(2)15)10-5-4-6-11(14)7-10/h4-7,9,13H,3,8,15H2,1-2H3
InChIKeyBWNJJTLBCGGSNA-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate 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

3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682385
ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
CID 55014940
methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate
CID 55014890
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 3505368
ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate
CID 64612721
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate (CID 55019544) is ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate is CCOC(=O)CSC(c1cccc(F)c1)C(C)N.
What is the InChIKey of ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate?
The InChIKey is BWNJJTLBCGGSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-3-17-12(16)8-18-13(9(2)15)10-5-4-6-11(14)7-10/h4-7,9,13H,3,8,15H2,1-2H3.
What are the key properties of ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate?
ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate has a molecular weight of 271.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate is sourced from PubChem (CID 55019544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).