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

C9H16O5S — CID 62393802

IUPACethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
SMILESCCOC(=O)CC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-2-14-8(10)7-9(11)3-5-15(12,13)6-4-9/h11H,2-7H2,1H3
InChIKeyLOKVVFZARDBXOI-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.12
Rot. Bonds3

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

ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate (PubChem CID 62393802) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
PubChem CID62393802
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Nameethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
SMILESCCOC(=O)CC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-2-14-8(10)7-9(11)3-5-15(12,13)6-4-9/h11H,2-7H2,1H3
InChIKeyLOKVVFZARDBXOI-UHFFFAOYSA-N
XLogP-0.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The IUPAC name of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate (CID 62393802) is ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate.
What is the SMILES notation for ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The canonical SMILES for ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate is CCOC(=O)CC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The InChIKey is LOKVVFZARDBXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-2-14-8(10)7-9(11)3-5-15(12,13)6-4-9/h11H,2-7H2,1H3.
What are the key properties of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate has a molecular weight of 236.29 g/mol, XLogP of -0.12, 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)acetate is sourced from PubChem (CID 62393802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).