2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol

C16H16F3NO2S — CID 143476566

IUPAC2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol
SMILESCCc1cc(Sc2ccc(C(F)(F)F)cc2)cc(NOC)c1O
InChIInChI=1S/C16H16F3NO2S/c1-3-10-8-13(9-14(15(10)21)20-22-2)23-12-6-4-11(5-7-12)16(17,18)19/h4-9,20-21H,3H2,1-2H3
InChIKeyXXCVJHLYQHPQQE-UHFFFAOYSA-N
MW343.37 g/mol
LogP5.10
Rot. Bonds5

About 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol

2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol (PubChem CID 143476566) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol.

Molecular Properties

Compound Name2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol
PubChem CID143476566
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol
SMILESCCc1cc(Sc2ccc(C(F)(F)F)cc2)cc(NOC)c1O
InChIInChI=1S/C16H16F3NO2S/c1-3-10-8-13(9-14(15(10)21)20-22-2)23-12-6-4-11(5-7-12)16(17,18)19/h4-9,20-21H,3H2,1-2H3
InChIKeyXXCVJHLYQHPQQE-UHFFFAOYSA-N
XLogP5.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.37
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol?
The IUPAC name of 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol (CID 143476566) is 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol.
What is the SMILES notation for 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol?
The canonical SMILES for 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol is CCc1cc(Sc2ccc(C(F)(F)F)cc2)cc(NOC)c1O.
What is the InChIKey of 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol?
The InChIKey is XXCVJHLYQHPQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c1-3-10-8-13(9-14(15(10)21)20-22-2)23-12-6-4-11(5-7-12)16(17,18)19/h4-9,20-21H,3H2,1-2H3.
What are the key properties of 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol?
2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol has a molecular weight of 343.37 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol is sourced from PubChem (CID 143476566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).