1-(3-hydroxy-5-methylthiophen-2-yl)ethanone

C7H8O2S — CID 14837639

IUPAC1-(3-hydroxy-5-methylthiophen-2-yl)ethanone
SMILESCC(=O)c1sc(C)cc1O
InChIInChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3
InChIKeyIOOPSZCABYNBDZ-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.96
Rot. Bonds1

About 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone

1-(3-hydroxy-5-methylthiophen-2-yl)ethanone (PubChem CID 14837639) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-5-methylthiophen-2-yl)ethanone
PubChem CID14837639
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name1-(3-hydroxy-5-methylthiophen-2-yl)ethanone
SMILESCC(=O)c1sc(C)cc1O
InChIInChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3
InChIKeyIOOPSZCABYNBDZ-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone (CID 14837639) is 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone is CC(=O)c1sc(C)cc1O.
What is the InChIKey of 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone?
The InChIKey is IOOPSZCABYNBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3.
What are the key properties of 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone?
1-(3-hydroxy-5-methylthiophen-2-yl)ethanone has a molecular weight of 156.21 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 14837639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).