1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

C16H16F3NO2S — CID 2780419

IUPAC1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESNc1ccccc1SCC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO2S/c17-16(18,19)11-4-3-5-13(8-11)22-9-12(21)10-23-15-7-2-1-6-14(15)20/h1-8,12,21H,9-10,20H2
InChIKeyUSHTZDPKSCYLIH-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.82
Rot. Bonds6

About 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 2780419) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID2780419
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESNc1ccccc1SCC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO2S/c17-16(18,19)11-4-3-5-13(8-11)22-9-12(21)10-23-15-7-2-1-6-14(15)20/h1-8,12,21H,9-10,20H2
InChIKeyUSHTZDPKSCYLIH-UHFFFAOYSA-N
XLogP3.82
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (CID 2780419) is 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is Nc1ccccc1SCC(O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is USHTZDPKSCYLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c17-16(18,19)11-4-3-5-13(8-11)22-9-12(21)10-23-15-7-2-1-6-14(15)20/h1-8,12,21H,9-10,20H2.
What are the key properties of 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 343.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 2780419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).