2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid

C10H16O6S — CID 103973459

IUPAC2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O6S/c1-3-16-9(13)10(2,8(11)12)7-4-5-17(14,15)6-7/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyBWEJCHJSVLJPOG-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.08
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid

2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid (PubChem CID 103973459) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
PubChem CID103973459
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O6S/c1-3-16-9(13)10(2,8(11)12)7-4-5-17(14,15)6-7/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyBWEJCHJSVLJPOG-UHFFFAOYSA-N
XLogP0.08
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid
CID 106324344
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
CID 103972504
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid
CID 107889822
ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
CID 79298584
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate
CID 125180975
2-(1,1-dioxothian-4-yl)propan-2-amine
CID 82604372
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
ethyl N-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 99976652

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid (CID 103973459) is 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is BWEJCHJSVLJPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c1-3-16-9(13)10(2,8(11)12)7-4-5-17(14,15)6-7/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 264.30 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 103973459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).