2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate

C12H13F3O2S — CID 102158033

IUPAC2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate
SMILESO=C(CCSC(F)(F)F)OCCc1ccccc1
InChIInChI=1S/C12H13F3O2S/c13-12(14,15)18-9-7-11(16)17-8-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyUTFGWPSQJHZJAI-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.42
Rot. Bonds6

About 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate

2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate (PubChem CID 102158033) has the molecular formula C12H13F3O2S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Name2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate
PubChem CID102158033
Molecular FormulaC12H13F3O2S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate
SMILESO=C(CCSC(F)(F)F)OCCc1ccccc1
InChIInChI=1S/C12H13F3O2S/c13-12(14,15)18-9-7-11(16)17-8-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyUTFGWPSQJHZJAI-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Isotachin B
CID 76319152
2-Phenylethyl trifluoroacetate
CID 568853
2-Phenylacetic acid, 2,2,2-trifluoroethyl ester
CID 11252939
(2-Fluoro-2-phenylethyl) acetate
CID 152792744
2-(4-Fluorophenyl)ethyl acetate
CID 303083
Methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate
CID 164681018
2-Propenoic acid, 2-(trifluoromethyl)-, 2-phenylethyl ester
CID 11265033
2-Phenylethyl 3,3,3-trifluoro-2-methylpropanoate
CID 11736713
2-Phenylethyl 3,3,3-trifluoropropanoate
CID 42644045
1-Heptafluorobutyryloxy-2-phenylethane
CID 568867
Acetic acid, trifluoro-, 3-phenylpropyl ester
CID 561629
1-Phenylpropan-2-yl 2,2,2-trifluoroacetate
CID 14535374

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate (CID 102158033) is 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate is O=C(CCSC(F)(F)F)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate?
The InChIKey is UTFGWPSQJHZJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c13-12(14,15)18-9-7-11(16)17-8-6-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate?
2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate has a molecular weight of 278.29 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 102158033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).