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

C6H8O2S — CID 12593640

IUPAC1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone
SMILESCC(=O)C1=C(O)CSC1
InChIInChI=1S/C6H8O2S/c1-4(7)5-2-9-3-6(5)8/h8H,2-3H2,1H3
InChIKeyIZVBNFWBSKGIET-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.13
Rot. Bonds1

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

1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone (PubChem CID 12593640) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone
PubChem CID12593640
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone
SMILESCC(=O)C1=C(O)CSC1
InChIInChI=1S/C6H8O2S/c1-4(7)5-2-9-3-6(5)8/h8H,2-3H2,1H3
InChIKeyIZVBNFWBSKGIET-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone (CID 12593640) is 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone is CC(=O)C1=C(O)CSC1.
What is the InChIKey of 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone?
The InChIKey is IZVBNFWBSKGIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-4(7)5-2-9-3-6(5)8/h8H,2-3H2,1H3.
What are the key properties of 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone?
1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone has a molecular weight of 144.19 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,5-dihydrothiophen-3-yl)ethanone is sourced from PubChem (CID 12593640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).