(1,1-dioxothiolan-3-yl) acetate

C6H10O4S — CID 5033626

IUPAC(1,1-dioxothiolan-3-yl) acetate
SMILESCC(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O4S/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3
InChIKeyUTZUEMAOIISGJH-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.26
Rot. Bonds1

About (1,1-dioxothiolan-3-yl) acetate

(1,1-dioxothiolan-3-yl) acetate (PubChem CID 5033626) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) acetate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) acetate
PubChem CID5033626
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name(1,1-dioxothiolan-3-yl) acetate
SMILESCC(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O4S/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3
InChIKeyUTZUEMAOIISGJH-UHFFFAOYSA-N
XLogP-0.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) acetate?
The IUPAC name of (1,1-dioxothiolan-3-yl) acetate (CID 5033626) is (1,1-dioxothiolan-3-yl) acetate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) acetate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) acetate is CC(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) acetate?
The InChIKey is UTZUEMAOIISGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) acetate?
(1,1-dioxothiolan-3-yl) acetate has a molecular weight of 178.21 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) acetate is sourced from PubChem (CID 5033626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).