1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol

C5H9F3O2S — CID 63899414

IUPAC1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol
SMILESOCCSCC(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2S/c6-5(7,8)4(10)3-11-2-1-9/h4,9-10H,1-3H2
InChIKeyLLVLRFFFOACYLU-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.64
Rot. Bonds4

About 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol

1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol (PubChem CID 63899414) has the molecular formula C5H9F3O2S and a molecular weight of 190.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol
PubChem CID63899414
Molecular FormulaC5H9F3O2S
Molecular Weight190.19 g/mol
Exact Mass190.03
IUPAC Name1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol
SMILESOCCSCC(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2S/c6-5(7,8)4(10)3-11-2-1-9/h4,9-10H,1-3H2
InChIKeyLLVLRFFFOACYLU-UHFFFAOYSA-N
XLogP0.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol (CID 63899414) is 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol is OCCSCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The InChIKey is LLVLRFFFOACYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2S/c6-5(7,8)4(10)3-11-2-1-9/h4,9-10H,1-3H2.
What are the key properties of 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol?
1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol has a molecular weight of 190.19 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-ol is sourced from PubChem (CID 63899414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).