ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate

C19H17F3O3S2 — CID 71737438

IUPACethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=S)C(S)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3O3S2/c1-2-24-16(23)11-25-15-9-5-13(6-10-15)18(27)17(26)12-3-7-14(8-4-12)19(20,21)22/h3-10,17,26H,2,11H2,1H3
InChIKeyJASAXRLCXSVPLC-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.04
Rot. Bonds7

About ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate

ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate (PubChem CID 71737438) has the molecular formula C19H17F3O3S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate
PubChem CID71737438
Molecular FormulaC19H17F3O3S2
Molecular Weight414.47 g/mol
Exact Mass414.06
IUPAC Nameethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=S)C(S)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3O3S2/c1-2-24-16(23)11-25-15-9-5-13(6-10-15)18(27)17(26)12-3-7-14(8-4-12)19(20,21)22/h3-10,17,26H,2,11H2,1H3
InChIKeyJASAXRLCXSVPLC-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
2-(2-ethoxyethoxy)ethyl 2-[4-(trifluoromethyl)phenoxy]acetate
CID 166194032
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
CID 170821085
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
4-ethoxy-N'-[2-[4-(trifluoromethyl)phenoxy]acetyl]benzohydrazide
CID 55786703
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
CID 25126559
ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate
CID 173354706
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
CID 46739273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate (CID 71737438) is ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=S)C(S)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate?
The InChIKey is JASAXRLCXSVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O3S2/c1-2-24-16(23)11-25-15-9-5-13(6-10-15)18(27)17(26)12-3-7-14(8-4-12)19(20,21)22/h3-10,17,26H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate?
ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate has a molecular weight of 414.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate is sourced from PubChem (CID 71737438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).