(2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol

C9H9F3OS — CID 1481596

IUPAC(2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol
SMILESO[C@H](CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5,8,13H,6H2/t8-/m1/s1
InChIKeyXCPXRBHWUYVMRH-MRVPVSSYSA-N
MW222.23 g/mol
LogP2.70
Rot. Bonds3

About (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol

(2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol (PubChem CID 1481596) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol
PubChem CID1481596
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name(2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol
SMILESO[C@H](CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5,8,13H,6H2/t8-/m1/s1
InChIKeyXCPXRBHWUYVMRH-MRVPVSSYSA-N
XLogP2.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol (CID 1481596) is (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol is O[C@H](CSc1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol?
The InChIKey is XCPXRBHWUYVMRH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9F3OS/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5,8,13H,6H2/t8-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol?
(2S)-1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol has a molecular weight of 222.23 g/mol, XLogP of 2.70, 3 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-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 1481596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).