ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate

C15H20F3NO4S — CID 143905591

IUPACethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate
SMILESCCOCN(C)Sc1cc(OCC(=O)OCC)cc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO4S/c1-4-21-10-19(3)24-13-7-11(15(16,17)18)6-12(8-13)23-9-14(20)22-5-2/h6-8H,4-5,9-10H2,1-3H3
InChIKeyOYXDYPCQUPTNPT-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.58
Rot. Bonds9

About ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate

ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate (PubChem CID 143905591) has the molecular formula C15H20F3NO4S and a molecular weight of 367.39 g/mol. Its IUPAC name is ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate
PubChem CID143905591
Molecular FormulaC15H20F3NO4S
Molecular Weight367.39 g/mol
Exact Mass367.11
IUPAC Nameethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate
SMILESCCOCN(C)Sc1cc(OCC(=O)OCC)cc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO4S/c1-4-21-10-19(3)24-13-7-11(15(16,17)18)6-12(8-13)23-9-14(20)22-5-2/h6-8H,4-5,9-10H2,1-3H3
InChIKeyOYXDYPCQUPTNPT-UHFFFAOYSA-N
XLogP3.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
2-[3,5-bis(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 78760649
2-(2-ethoxyethoxy)ethyl 2-[4-(trifluoromethyl)phenoxy]acetate
CID 166194032
ethyl 2-(3,4,5-trimethylphenoxy)acetate
CID 141147627
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121
ethyl 2-(3-hydroxy-5-methylphenoxy)acetate
CID 90066634
ethyl 2-(3-methoxy-5-methylphenoxy)acetate
CID 59177445
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate (CID 143905591) is ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate is CCOCN(C)Sc1cc(OCC(=O)OCC)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate?
The InChIKey is OYXDYPCQUPTNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO4S/c1-4-21-10-19(3)24-13-7-11(15(16,17)18)6-12(8-13)23-9-14(20)22-5-2/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate?
ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate has a molecular weight of 367.39 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[ethoxymethyl(methyl)amino]sulfanyl-5-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 143905591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).