(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol

C11H13F3OS — CID 25049747

IUPAC(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol
SMILESO[C@H](CSCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5,10,15H,6-8H2/t10-/m1/s1
InChIKeyQUKGDZLJCRLNHA-SNVBAGLBSA-N
MW250.28 g/mol
LogP2.89
Rot. Bonds5

About (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol

(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol (PubChem CID 25049747) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol
PubChem CID25049747
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol
SMILESO[C@H](CSCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5,10,15H,6-8H2/t10-/m1/s1
InChIKeyQUKGDZLJCRLNHA-SNVBAGLBSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)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 (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol (CID 25049747) is (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol is O[C@H](CSCCc1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol?
The InChIKey is QUKGDZLJCRLNHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5,10,15H,6-8H2/t10-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol?
(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol has a molecular weight of 250.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol is sourced from PubChem (CID 25049747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).