ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate

C11H11F3O3S — CID 170999403

IUPACethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(S)c1OC(F)(F)F
InChIInChI=1S/C11H11F3O3S/c1-2-16-9(15)6-7-4-3-5-8(18)10(7)17-11(12,13)14/h3-5,18H,2,6H2,1H3
InChIKeyIQOKXCTZERMDDM-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate

ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate (PubChem CID 170999403) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
PubChem CID170999403
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Nameethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(S)c1OC(F)(F)F
InChIInChI=1S/C11H11F3O3S/c1-2-16-9(15)6-7-4-3-5-8(18)10(7)17-11(12,13)14/h3-5,18H,2,6H2,1H3
InChIKeyIQOKXCTZERMDDM-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
ethyl 2-[2-formyl-3-(trifluoromethoxy)phenyl]acetate
CID 170998207
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999184
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
CID 170998210
methyl 3-(2-ethoxy-2-oxoethyl)-2-methoxybenzoate
CID 164678824
ethyl 2-[2-fluoro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134665659
ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
CID 134632476
ethyl 2-[2-chloro-6-(trifluoromethoxy)phenyl]acetate
CID 134632056
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate
CID 170998201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate (CID 170999403) is ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1cccc(S)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate?
The InChIKey is IQOKXCTZERMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-2-16-9(15)6-7-4-3-5-8(18)10(7)17-11(12,13)14/h3-5,18H,2,6H2,1H3.
What are the key properties of ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate has a molecular weight of 280.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170999403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).