1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone

C12H20N2O4S — CID 110850378

IUPAC1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H20N2O4S/c1-10(15)13-4-6-14(7-5-13)12(16)11-2-8-19(17,18)9-3-11/h11H,2-9H2,1H3
InChIKeyXJJIPQGVHSSJFR-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.50
Rot. Bonds1

About 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone

1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 110850378) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID110850378
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H20N2O4S/c1-10(15)13-4-6-14(7-5-13)12(16)11-2-8-19(17,18)9-3-11/h11H,2-9H2,1H3
InChIKeyXJJIPQGVHSSJFR-UHFFFAOYSA-N
XLogP-0.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184
4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde
CID 110850182
(1,1-dioxothian-4-yl)-morpholin-4-ylmethanone
CID 110849366
4-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783969
1-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone
CID 60894221
1-[4-[4-(morpholine-4-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 109146746
1-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]ethanone
CID 90512375
1-(1,1-dioxothian-4-yl)ethanone
CID 18715022
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]ethanone
CID 168881895
(1,1-dioxothian-4-yl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97144388

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone (CID 110850378) is 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is XJJIPQGVHSSJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-10(15)13-4-6-14(7-5-13)12(16)11-2-8-19(17,18)9-3-11/h11H,2-9H2,1H3.
What are the key properties of 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone?
1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 288.37 g/mol, XLogP of -0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110850378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).