3-hydroxy-2,4-dimethyl-2H-thiophen-5-one

C6H8O2S — CID 135406870

IUPAC3-hydroxy-2,4-dimethyl-2H-thiophen-5-one
SMILESCC1=C(O)C(C)SC1=O
InChIInChI=1S/C6H8O2S/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3
InChIKeyOROGUZVNAFJPHA-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.48
Rot. Bonds

About 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one

3-hydroxy-2,4-dimethyl-2H-thiophen-5-one (PubChem CID 135406870) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one.

Molecular Properties

Compound Name3-hydroxy-2,4-dimethyl-2H-thiophen-5-one
PubChem CID135406870
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name3-hydroxy-2,4-dimethyl-2H-thiophen-5-one
SMILESCC1=C(O)C(C)SC1=O
InChIInChI=1S/C6H8O2S/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3
InChIKeyOROGUZVNAFJPHA-UHFFFAOYSA-N
XLogP1.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one?
The IUPAC name of 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one (CID 135406870) is 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one.
What is the SMILES notation for 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one?
The canonical SMILES for 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one is CC1=C(O)C(C)SC1=O.
What is the InChIKey of 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one?
The InChIKey is OROGUZVNAFJPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3.
What are the key properties of 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one?
3-hydroxy-2,4-dimethyl-2H-thiophen-5-one has a molecular weight of 144.19 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4-dimethyl-2H-thiophen-5-one is sourced from PubChem (CID 135406870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).