4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde

C11H18N2O4S — CID 110850182

IUPAC4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C11H18N2O4S/c14-9-12-3-5-13(6-4-12)11(15)10-1-7-18(16,17)8-2-10/h9-10H,1-8H2
InChIKeyFBTRHSVAMMVQDT-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.89
Rot. Bonds2

About 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde

4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde (PubChem CID 110850182) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde
PubChem CID110850182
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C11H18N2O4S/c14-9-12-3-5-13(6-4-12)11(15)10-1-7-18(16,17)8-2-10/h9-10H,1-8H2
InChIKeyFBTRHSVAMMVQDT-UHFFFAOYSA-N
XLogP-0.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
CID 110850378
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide
CID 109147609
(1,1-dioxothian-4-yl)-morpholin-4-ylmethanone
CID 110849366
4-(1-propanoylpiperidine-4-carbonyl)piperazine-1-carbaldehyde
CID 113003741
4-[2-(4-formylpiperazine-1-carbonyl)cyclopropanecarbonyl]piperazine-1-carbaldehyde
CID 109134481
N-cyclohexyl-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146089
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17415697
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
CID 49063506
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 45018644
4-(1-methylsulfonylpiperidine-3-carbonyl)piperazine-1-carbaldehyde
CID 110700198

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde (CID 110850182) is 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde?
The InChIKey is FBTRHSVAMMVQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c14-9-12-3-5-13(6-4-12)11(15)10-1-7-18(16,17)8-2-10/h9-10H,1-8H2.
What are the key properties of 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde?
4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde has a molecular weight of 274.34 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 110850182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).