ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate

C11H20O5S — CID 79298584

IUPACethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H20O5S/c1-3-11(13,10(12)16-4-2)9-5-7-17(14,15)8-6-9/h9,13H,3-8H2,1-2H3
InChIKeyJYNITWVOKHHISS-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.52
Rot. Bonds4

About ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate

ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate (PubChem CID 79298584) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
PubChem CID79298584
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Nameethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H20O5S/c1-3-11(13,10(12)16-4-2)9-5-7-17(14,15)8-6-9/h9,13H,3-8H2,1-2H3
InChIKeyJYNITWVOKHHISS-UHFFFAOYSA-N
XLogP0.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-hydroxy-2-(3-methylcyclopentyl)butanoate
CID 79298134
ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate
CID 79298132
diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
CID 103972504
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973459
ethyl 2-hydroxy-2-(2-methylcyclohexyl)butanoate
CID 79298252
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid
CID 106324344
ethyl 2-(1,1-dioxothian-4-yl)oxyacetate
CID 166884865
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
ethyl 2-hydroxy-2-(2-methoxycyclohexyl)butanoate
CID 106874759
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid
CID 107889822
ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate
CID 83050545
2-cyclopropyl-2-hydroxybutanamide;hydrochloride
CID 68852332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate?
The IUPAC name of ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate (CID 79298584) is ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate?
The canonical SMILES for ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate is CCOC(=O)C(O)(CC)C1CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate?
The InChIKey is JYNITWVOKHHISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-3-11(13,10(12)16-4-2)9-5-7-17(14,15)8-6-9/h9,13H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate?
ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate has a molecular weight of 264.34 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate is sourced from PubChem (CID 79298584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).