1-(1,1-dioxothian-4-yl)ethanone

C7H12O3S — CID 18715022

IUPAC1-(1,1-dioxothian-4-yl)ethanone
SMILESCC(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12O3S/c1-6(8)7-2-4-11(9,10)5-3-7/h7H,2-5H2,1H3
InChIKeyLQAIPLKHRUJIPH-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.40
Rot. Bonds1

About 1-(1,1-dioxothian-4-yl)ethanone

1-(1,1-dioxothian-4-yl)ethanone (PubChem CID 18715022) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)ethanone
PubChem CID18715022
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name1-(1,1-dioxothian-4-yl)ethanone
SMILESCC(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12O3S/c1-6(8)7-2-4-11(9,10)5-3-7/h7H,2-5H2,1H3
InChIKeyLQAIPLKHRUJIPH-UHFFFAOYSA-N
XLogP0.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)ethanone?
The IUPAC name of 1-(1,1-dioxothian-4-yl)ethanone (CID 18715022) is 1-(1,1-dioxothian-4-yl)ethanone.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)ethanone?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)ethanone is CC(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)ethanone?
The InChIKey is LQAIPLKHRUJIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(8)7-2-4-11(9,10)5-3-7/h7H,2-5H2,1H3.
What are the key properties of 1-(1,1-dioxothian-4-yl)ethanone?
1-(1,1-dioxothian-4-yl)ethanone has a molecular weight of 176.24 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)ethanone is sourced from PubChem (CID 18715022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).