2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid

C12H20O6S — CID 103973442

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid
SMILESCCOC(=O)C(C(=O)O)(C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O6S/c1-4-18-11(15)12(8(2)3,10(13)14)9-5-6-19(16,17)7-9/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyHQCYWKGMABVTLT-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.71
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid (PubChem CID 103973442) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid
PubChem CID103973442
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid
SMILESCCOC(=O)C(C(=O)O)(C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O6S/c1-4-18-11(15)12(8(2)3,10(13)14)9-5-6-19(16,17)7-9/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyHQCYWKGMABVTLT-UHFFFAOYSA-N
XLogP0.71
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.71
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

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Diethyl 2-{4-[2-ethoxy-1-(ethoxycarbonyl)-2-oxoethyl]-1,1-dioxidotetrahydro-3-thienyl}malonate
CID 3799111
Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
tetraethyl 2,2'-((3S,4S)-1,1-dioxidotetrahydrothiophene-3,4-diyl)dimalonate
CID 658020
Diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
CID 103972505
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
CID 103973450
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103973461
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
2-(1,1-Dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
2-(Tert-butylsulfanylmethyl)-2-ethoxycarbonyl-3-methylpentanoic acid
CID 117687331
(2R)-2-(tert-butylsulfanylmethyl)-2-ethoxycarbonyl-3-methylpentanoic acid
CID 117687364

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid (CID 103973442) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid is CCOC(=O)C(C(=O)O)(C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid?
The InChIKey is HQCYWKGMABVTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-4-18-11(15)12(8(2)3,10(13)14)9-5-6-19(16,17)7-9/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid has a molecular weight of 292.35 g/mol, XLogP of 0.71, 5 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)-2-ethoxycarbonyl-3-methylbutanoic acid is sourced from PubChem (CID 103973442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).