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

C9H16O5S — CID 66288789

IUPACethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-2-14-9(11)8(10)7-3-5-15(12,13)6-4-7/h7-8,10H,2-6H2,1H3
InChIKeyPVHNCAMJSSECPW-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.26
Rot. Bonds3

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

ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate (PubChem CID 66288789) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate
PubChem CID66288789
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Nameethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-2-14-9(11)8(10)7-3-5-15(12,13)6-4-7/h7-8,10H,2-6H2,1H3
InChIKeyPVHNCAMJSSECPW-UHFFFAOYSA-N
XLogP-0.26
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 ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate (CID 66288789) is ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate?
The InChIKey is PVHNCAMJSSECPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-2-14-9(11)8(10)7-3-5-15(12,13)6-4-7/h7-8,10H,2-6H2,1H3.
What are the key properties of ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate?
ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate has a molecular weight of 236.29 g/mol, XLogP of -0.26, 3 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-hydroxyacetate is sourced from PubChem (CID 66288789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).