1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene

C12H15F3O2S — CID 70451342

IUPAC1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene
SMILESCOCCOCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O2S/c1-16-5-6-17-7-8-18-11-4-2-3-10(9-11)12(13,14)15/h2-4,9H,5-8H2,1H3
InChIKeyQAYTZODSAZHFBO-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.46
Rot. Bonds7

About 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene

1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene (PubChem CID 70451342) has the molecular formula C12H15F3O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene
PubChem CID70451342
Molecular FormulaC12H15F3O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene
SMILESCOCCOCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O2S/c1-16-5-6-17-7-8-18-11-4-2-3-10(9-11)12(13,14)15/h2-4,9H,5-8H2,1H3
InChIKeyQAYTZODSAZHFBO-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene (CID 70451342) is 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene is COCCOCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene?
The InChIKey is QAYTZODSAZHFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2S/c1-16-5-6-17-7-8-18-11-4-2-3-10(9-11)12(13,14)15/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene?
1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene has a molecular weight of 280.31 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 70451342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).