2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide

C13H15F4NO2S — CID 43291426

IUPAC2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(OCCOCC(F)(F)C(F)F)cc1
InChIInChI=1S/C13H15F4NO2S/c14-12(15)13(16,17)8-19-5-6-20-10-3-1-9(2-4-10)7-11(18)21/h1-4,12H,5-8H2,(H2,18,21)
InChIKeyAQOZWAPQTUWWJD-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.81
Rot. Bonds9

About 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide

2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide (PubChem CID 43291426) has the molecular formula C13H15F4NO2S and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide
PubChem CID43291426
Molecular FormulaC13H15F4NO2S
Molecular Weight325.33 g/mol
Exact Mass325.08
IUPAC Name2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(OCCOCC(F)(F)C(F)F)cc1
InChIInChI=1S/C13H15F4NO2S/c14-12(15)13(16,17)8-19-5-6-20-10-3-1-9(2-4-10)7-11(18)21/h1-4,12H,5-8H2,(H2,18,21)
InChIKeyAQOZWAPQTUWWJD-UHFFFAOYSA-N
XLogP2.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-propoxyethoxy)phenyl]ethanethioamide
CID 43291468
2-[4-(2-butoxyethoxy)phenyl]ethanethioamide
CID 43291475
4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
CID 43532345
2-[4-(3-methoxypropoxy)phenyl]ethanethioamide
CID 60926331
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
CID 61492419
2-[4-(2-pentan-2-yloxyethoxy)phenyl]ethanethioamide
CID 102981871
2-[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]acetic acid
CID 82008841
2-[4-(2-pyridin-4-ylethoxy)phenyl]ethanethioamide
CID 60891304
2-[4-[2-[butan-2-yl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290703
2-[4-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 81056606
2-(4-phenylmethoxyphenyl)ethanethioamide
CID 24702892
2-[4-[2-[methyl(pentan-2-yl)amino]ethoxy]phenyl]ethanethioamide
CID 43572109

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide (CID 43291426) is 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide is NC(=S)Cc1ccc(OCCOCC(F)(F)C(F)F)cc1.
What is the InChIKey of 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide?
The InChIKey is AQOZWAPQTUWWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2S/c14-12(15)13(16,17)8-19-5-6-20-10-3-1-9(2-4-10)7-11(18)21/h1-4,12H,5-8H2,(H2,18,21).
What are the key properties of 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide?
2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide has a molecular weight of 325.33 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide is sourced from PubChem (CID 43291426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).