5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one

C9H14O4S — CID 11593747

IUPAC5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one
SMILESCOCOC1=C(C)C(=O)SC1(C)CO
InChIInChI=1S/C9H14O4S/c1-6-7(13-5-12-3)9(2,4-10)14-8(6)11/h10H,4-5H2,1-3H3
InChIKeyYIULPYQSQOPDRK-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.91
Rot. Bonds4

About 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one

5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one (PubChem CID 11593747) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one
PubChem CID11593747
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one
SMILESCOCOC1=C(C)C(=O)SC1(C)CO
InChIInChI=1S/C9H14O4S/c1-6-7(13-5-12-3)9(2,4-10)14-8(6)11/h10H,4-5H2,1-3H3
InChIKeyYIULPYQSQOPDRK-UHFFFAOYSA-N
XLogP0.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one?
The IUPAC name of 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one (CID 11593747) is 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one?
The canonical SMILES for 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one is COCOC1=C(C)C(=O)SC1(C)CO.
What is the InChIKey of 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one?
The InChIKey is YIULPYQSQOPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6-7(13-5-12-3)9(2,4-10)14-8(6)11/h10H,4-5H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one?
5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one has a molecular weight of 218.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one is sourced from PubChem (CID 11593747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).