4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol

C20H18FNO2S — CID 66808320

IUPAC4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol
SMILESCC(Oc1ccc(Sc2ccc(O)cc2)c(N)c1)c1cccc(F)c1
InChIInChI=1S/C20H18FNO2S/c1-13(14-3-2-4-15(21)11-14)24-17-7-10-20(19(22)12-17)25-18-8-5-16(23)6-9-18/h2-13,23H,22H2,1H3
InChIKeyHBJYGDBVCXZABA-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.40
Rot. Bonds5

About 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol

4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol (PubChem CID 66808320) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol
PubChem CID66808320
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Name4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol
SMILESCC(Oc1ccc(Sc2ccc(O)cc2)c(N)c1)c1cccc(F)c1
InChIInChI=1S/C20H18FNO2S/c1-13(14-3-2-4-15(21)11-14)24-17-7-10-20(19(22)12-17)25-18-8-5-16(23)6-9-18/h2-13,23H,22H2,1H3
InChIKeyHBJYGDBVCXZABA-UHFFFAOYSA-N
XLogP5.40
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol?
The IUPAC name of 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol (CID 66808320) is 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol.
What is the SMILES notation for 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol?
The canonical SMILES for 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol is CC(Oc1ccc(Sc2ccc(O)cc2)c(N)c1)c1cccc(F)c1.
What is the InChIKey of 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol?
The InChIKey is HBJYGDBVCXZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2S/c1-13(14-3-2-4-15(21)11-14)24-17-7-10-20(19(22)12-17)25-18-8-5-16(23)6-9-18/h2-13,23H,22H2,1H3.
What are the key properties of 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol?
4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol has a molecular weight of 355.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[1-(3-fluorophenyl)ethoxy]phenyl]sulfanylphenol is sourced from PubChem (CID 66808320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).