1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone

C6H10O5S2 — CID 172869384

IUPAC1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone
SMILESCC(=O)C1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C6H10O5S2/c1-5(7)6-4-12(8,9)2-3-13(6,10)11/h6H,2-4H2,1H3
InChIKeyLNNYHMDYPCSMQC-UHFFFAOYSA-N
MW226.27 g/mol
LogP-1.21
Rot. Bonds1

About 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone

1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone (PubChem CID 172869384) has the molecular formula C6H10O5S2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone
PubChem CID172869384
Molecular FormulaC6H10O5S2
Molecular Weight226.27 g/mol
Exact Mass226.00
IUPAC Name1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone
SMILESCC(=O)C1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C6H10O5S2/c1-5(7)6-4-12(8,9)2-3-13(6,10)11/h6H,2-4H2,1H3
InChIKeyLNNYHMDYPCSMQC-UHFFFAOYSA-N
XLogP-1.21
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxo-1,4-thiazinan-2-yl)ethanone
CID 173253418
1-(1,1-dioxothian-4-yl)ethanone
CID 18715022
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
(1,1-dioxothiolan-3-yl)azanium acetate
CID 43827459
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide
CID 102886028
3-but-2-en-2-yloxythiolane 1,1-dioxide
CID 70631356
4-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84772401
N-(1,1,3,3-tetraoxo-1,3-dithiolan-4-yl)acetamide
CID 87303443
acetic acid;thiolane 1,1-dioxide
CID 162314522
(3R)-3-methylsulfanylthiolane 1,1-dioxide
CID 51415830
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone?
The IUPAC name of 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone (CID 172869384) is 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone is CC(=O)C1CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone?
The InChIKey is LNNYHMDYPCSMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S2/c1-5(7)6-4-12(8,9)2-3-13(6,10)11/h6H,2-4H2,1H3.
What are the key properties of 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone?
1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone has a molecular weight of 226.27 g/mol, XLogP of -1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,4,4-tetraoxo-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 172869384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).