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

C16H16F3NO2S — CID 6932311

IUPAC(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESNc1ccccc1SC[C@@H](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/t12-/m0/s1
InChIKeyUSHTZDPKSCYLIH-LBPRGKRZSA-N
MW343.37 g/mol
LogP3.82
Rot. Bonds6

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

(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 6932311) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID6932311
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESNc1ccccc1SC[C@@H](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/t12-/m0/s1
InChIKeyUSHTZDPKSCYLIH-LBPRGKRZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (CID 6932311) is (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is Nc1ccccc1SC[C@@H](O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is USHTZDPKSCYLIH-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
(2S)-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 (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 6932311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).