3-ethoxy-1,1-dioxothian-4-one

C7H12O4S — CID 131480085

IUPAC3-ethoxy-1,1-dioxothian-4-one
SMILESCCOC1CS(=O)(=O)CCC1=O
InChIInChI=1S/C7H12O4S/c1-2-11-7-5-12(9,10)4-3-6(7)8/h7H,2-5H2,1H3
InChIKeyICMFINNCHQCIBI-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.22
Rot. Bonds2

About 3-ethoxy-1,1-dioxothian-4-one

3-ethoxy-1,1-dioxothian-4-one (PubChem CID 131480085) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-ethoxy-1,1-dioxothian-4-one.

Molecular Properties

Compound Name3-ethoxy-1,1-dioxothian-4-one
PubChem CID131480085
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name3-ethoxy-1,1-dioxothian-4-one
SMILESCCOC1CS(=O)(=O)CCC1=O
InChIInChI=1S/C7H12O4S/c1-2-11-7-5-12(9,10)4-3-6(7)8/h7H,2-5H2,1H3
InChIKeyICMFINNCHQCIBI-UHFFFAOYSA-N
XLogP-0.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,1-dioxothian-4-one?
The IUPAC name of 3-ethoxy-1,1-dioxothian-4-one (CID 131480085) is 3-ethoxy-1,1-dioxothian-4-one.
What is the SMILES notation for 3-ethoxy-1,1-dioxothian-4-one?
The canonical SMILES for 3-ethoxy-1,1-dioxothian-4-one is CCOC1CS(=O)(=O)CCC1=O.
What is the InChIKey of 3-ethoxy-1,1-dioxothian-4-one?
The InChIKey is ICMFINNCHQCIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-2-11-7-5-12(9,10)4-3-6(7)8/h7H,2-5H2,1H3.
What are the key properties of 3-ethoxy-1,1-dioxothian-4-one?
3-ethoxy-1,1-dioxothian-4-one has a molecular weight of 192.24 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,1-dioxothian-4-one is sourced from PubChem (CID 131480085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).