4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one

C7H10O2S — CID 135964436

IUPAC4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one
SMILESCCC1=C(O)C(C)SC1=O
InChIInChI=1S/C7H10O2S/c1-3-5-6(8)4(2)10-7(5)9/h4,8H,3H2,1-2H3
InChIKeyRSZQZSNNEWNERO-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.87
Rot. Bonds1

About 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one

4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one (PubChem CID 135964436) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one.

Molecular Properties

Compound Name4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one
PubChem CID135964436
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one
SMILESCCC1=C(O)C(C)SC1=O
InChIInChI=1S/C7H10O2S/c1-3-5-6(8)4(2)10-7(5)9/h4,8H,3H2,1-2H3
InChIKeyRSZQZSNNEWNERO-UHFFFAOYSA-N
XLogP1.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.87
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 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one?
The IUPAC name of 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one (CID 135964436) is 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one.
What is the SMILES notation for 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one?
The canonical SMILES for 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one is CCC1=C(O)C(C)SC1=O.
What is the InChIKey of 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one?
The InChIKey is RSZQZSNNEWNERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-3-5-6(8)4(2)10-7(5)9/h4,8H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one?
4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one has a molecular weight of 158.22 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-hydroxy-2-methyl-2H-thiophen-5-one is sourced from PubChem (CID 135964436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).