2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione

C₁₀H₁₀O₄SCAS 61857-83-8226.25 g/mol

Open in Covalent MOL file

Acetal Ester Lactone

Properties

Molecular formula: C₁₀H₁₀O₄S
Molar mass: 226.25 g/mol
Exact mass: 226.0300 Da
logP: 1.67Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 1

Identifiers

CAS number

61857-83-8

SMILES

CC1(C)OC(=O)C(c2ccsc2)C(=O)O1

InChIKey

HAGWJJFKVFSZLP-UHFFFAOYSA-N

InChI

InChI=1S/C10H10O4S/c1-10(2)13-8(11)7(9(12)14-10)6-3-4-15-5-6/h3-5,7H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(3-thienyl)-
NSC 643156
2,2-Dimethyl-5-thiophen-3-yl-1,3-dioxane-4,6-dione

Work with 2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Thiophenemalonic acid21080-92-247 % similar 2,2,5-Trimethyl-1,3-dioxane-4,6-dione3709-18-042 % similar (αR)-α-Amino-3-thiopheneacetic acid1194-86-137 % similar Ticarcillin34787-01-434 % similar Methyl 3-thiophenecarboxylate22913-26-433 % similar Temocillin66148-78-533 % similar 3-Acetylthiophene1468-83-333 % similar Ticarcillin disodium29457-07-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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