ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate

C12H13F3O2S — CID 132505525

IUPACethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)SC(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-2-17-11(16)10(18-12(13,14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyIYVNJLWCJZYFDI-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.41
Rot. Bonds5

About ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate

ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate (PubChem CID 132505525) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate
PubChem CID132505525
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Nameethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)SC(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-2-17-11(16)10(18-12(13,14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyIYVNJLWCJZYFDI-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-phenyl-2-(trifluoromethylsulfanyl)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 (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate
CID 102368601
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
CID 7245320
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate (CID 132505525) is ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate is CCOC(=O)C(Cc1ccccc1)SC(F)(F)F.
What is the InChIKey of ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate?
The InChIKey is IYVNJLWCJZYFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-2-17-11(16)10(18-12(13,14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate?
ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate has a molecular weight of 278.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 132505525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).