ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate

C11H20O5S — CID 62399015

IUPACethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C11H20O5S/c1-4-16-9(12)10(2,3)11(13)5-7-17(14,15)8-6-11/h13H,4-8H2,1-3H3
InChIKeyHWMBIJLTSAOTSW-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.52
Rot. Bonds3

About ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate

ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate (PubChem CID 62399015) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate
PubChem CID62399015
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Nameethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C11H20O5S/c1-4-16-9(12)10(2,3)11(13)5-7-17(14,15)8-6-11/h13H,4-8H2,1-3H3
InChIKeyHWMBIJLTSAOTSW-UHFFFAOYSA-N
XLogP0.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate
CID 10566780
ethyl (3R)-3-hydroxy-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10588846
Ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 55071415
Ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 79366184
Ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 79367021
2-Methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid
CID 59267894
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841
Tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118666505
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
CID 123164565
2-Methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid
CID 150498560
3-Ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
CID 174704232
ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10493032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate (CID 62399015) is ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate?
The InChIKey is HWMBIJLTSAOTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-4-16-9(12)10(2,3)11(13)5-7-17(14,15)8-6-11/h13H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate?
ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate has a molecular weight of 264.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate is sourced from PubChem (CID 62399015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).