1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol

C9H9F3OS — CID 3627836

IUPAC1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol
SMILESOC(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
InChIKeyXCPXRBHWUYVMRH-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.70
Rot. Bonds3

About 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol

1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol (PubChem CID 3627836) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol
PubChem CID3627836
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol
SMILESOC(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
InChIKeyXCPXRBHWUYVMRH-UHFFFAOYSA-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 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol (CID 3627836) is 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol is OC(CSc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol?
The InChIKey is XCPXRBHWUYVMRH-UHFFFAOYSA-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.
What are the key properties of 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol?
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 1,1,1-trifluoro-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 3627836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).