1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone

C7H7F3O2S — CID 174610147

IUPAC1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone
SMILESCC(=O)C1=C(O)C(C(F)(F)F)SC1
InChIInChI=1S/C7H7F3O2S/c1-3(11)4-2-13-6(5(4)12)7(8,9)10/h6,12H,2H2,1H3
InChIKeyLVRDDQIDQFZUHW-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.07
Rot. Bonds1

About 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone

1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone (PubChem CID 174610147) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone
PubChem CID174610147
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone
SMILESCC(=O)C1=C(O)C(C(F)(F)F)SC1
InChIInChI=1S/C7H7F3O2S/c1-3(11)4-2-13-6(5(4)12)7(8,9)10/h6,12H,2H2,1H3
InChIKeyLVRDDQIDQFZUHW-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone (CID 174610147) is 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone is CC(=O)C1=C(O)C(C(F)(F)F)SC1.
What is the InChIKey of 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone?
The InChIKey is LVRDDQIDQFZUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c1-3(11)4-2-13-6(5(4)12)7(8,9)10/h6,12H,2H2,1H3.
What are the key properties of 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone?
1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone has a molecular weight of 212.19 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-(trifluoromethyl)-2,5-dihydrothiophen-3-yl]ethanone is sourced from PubChem (CID 174610147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).