methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate

C17H17FO2S — CID 70865604

IUPACmethyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C17H17FO2S/c1-20-17(19)14(11-13-5-3-2-4-6-13)12-21-16-9-7-15(18)8-10-16/h2-10,14H,11-12H2,1H3
InChIKeyASMAADGICBHLRV-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.95
Rot. Bonds6

About methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate

methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 70865604) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID70865604
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Namemethyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C17H17FO2S/c1-20-17(19)14(11-13-5-3-2-4-6-13)12-21-16-9-7-15(18)8-10-16/h2-10,14H,11-12H2,1H3
InChIKeyASMAADGICBHLRV-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate 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 (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate (CID 70865604) is methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate is COC(=O)C(CSc1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is ASMAADGICBHLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-20-17(19)14(11-13-5-3-2-4-6-13)12-21-16-9-7-15(18)8-10-16/h2-10,14H,11-12H2,1H3.
What are the key properties of methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate?
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 304.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 70865604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).