methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate

C14H15F3O3S — CID 164681018

IUPACmethyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate
SMILESC=C(OCCSC(C(=O)OC)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H15F3O3S/c1-10(11-6-4-3-5-7-11)20-8-9-21-12(13(18)19-2)14(15,16)17/h3-7,12H,1,8-9H2,2H3
InChIKeyBHEPJMBLJQLUIO-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.51
Rot. Bonds7

About methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate

methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate (PubChem CID 164681018) has the molecular formula C14H15F3O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate
PubChem CID164681018
Molecular FormulaC14H15F3O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Namemethyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate
SMILESC=C(OCCSC(C(=O)OC)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H15F3O3S/c1-10(11-6-4-3-5-7-11)20-8-9-21-12(13(18)19-2)14(15,16)17/h3-7,12H,1,8-9H2,2H3
InChIKeyBHEPJMBLJQLUIO-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzyl propionate
CID 31219
ethyl (2E)-5-phenyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate
CID 1604314
ethyl (2Z)-5-phenyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate
CID 1604315
Benzyl 2-sulfanylacetate
CID 431757
Benzyl 2-octylsulfinylacetate
CID 479450
Benzyl 2,2,2-trifluoroacetate
CID 561775
4-Methylbenzyl alcohol, trifluoroacetate
CID 13975081
4-Fluorobenzyl acetate
CID 14793785
Acetic acid 4-(trifluoromethyl)benzyl ester
CID 14921467
3-Fluorobenzyl acetate
CID 57718386
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 131853254
ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate
CID 1883255

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate (CID 164681018) is methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate is C=C(OCCSC(C(=O)OC)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate?
The InChIKey is BHEPJMBLJQLUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3S/c1-10(11-6-4-3-5-7-11)20-8-9-21-12(13(18)19-2)14(15,16)17/h3-7,12H,1,8-9H2,2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate?
methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate has a molecular weight of 320.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate is sourced from PubChem (CID 164681018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).