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

C5H7F3O2S — CID 71361400

IUPAC1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one
SMILESCC(O)SCC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-3(9)11-2-4(10)5(6,7)8/h3,9H,2H2,1H3
InChIKeyDRQWYGYFADQGQC-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.19
Rot. Bonds3

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

1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one (PubChem CID 71361400) has the molecular formula C5H7F3O2S and a molecular weight of 188.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one
PubChem CID71361400
Molecular FormulaC5H7F3O2S
Molecular Weight188.17 g/mol
Exact Mass188.01
IUPAC Name1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one
SMILESCC(O)SCC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-3(9)11-2-4(10)5(6,7)8/h3,9H,2H2,1H3
InChIKeyDRQWYGYFADQGQC-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one (CID 71361400) is 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one is CC(O)SCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one?
The InChIKey is DRQWYGYFADQGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2S/c1-3(9)11-2-4(10)5(6,7)8/h3,9H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one?
1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one has a molecular weight of 188.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one is sourced from PubChem (CID 71361400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).