1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione

C9H14N2O4S — CID 117026380

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione
SMILESCN1CCN(C2CCS(=O)(=O)C2)C(=O)C1=O
InChIInChI=1S/C9H14N2O4S/c1-10-3-4-11(9(13)8(10)12)7-2-5-16(14,15)6-7/h7H,2-6H2,1H3
InChIKeyRCDFJNUIIZUDLE-UHFFFAOYSA-N
MW246.29 g/mol
LogP-1.53
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione

1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione (PubChem CID 117026380) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione
PubChem CID117026380
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione
SMILESCN1CCN(C2CCS(=O)(=O)C2)C(=O)C1=O
InChIInChI=1S/C9H14N2O4S/c1-10-3-4-11(9(13)8(10)12)7-2-5-16(14,15)6-7/h7H,2-6H2,1H3
InChIKeyRCDFJNUIIZUDLE-UHFFFAOYSA-N
XLogP-1.53
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
CID 79517072
1-(1,1-dioxothiolan-3-yl)-4-hydroxypiperidin-2-one
CID 117013989
6-(2-aminoethyl)-3-(1,1-dioxothiolan-3-yl)-1,3-oxazinan-2-one
CID 117010986
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155
3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957144
1-(1,1-dioxothiolan-3-yl)imidazolidine-2,4,5-trione
CID 43131900
(3R)-3-morpholin-4-ylthiolane 1,1-dioxide
CID 7072045
8-(1,1-dioxothiolan-3-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739939
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222
1-(1,1-dioxothiolan-3-yl)-N-methylpyrrolidin-3-amine
CID 43315217

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione (CID 117026380) is 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione is CN1CCN(C2CCS(=O)(=O)C2)C(=O)C1=O.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione?
The InChIKey is RCDFJNUIIZUDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-10-3-4-11(9(13)8(10)12)7-2-5-16(14,15)6-7/h7H,2-6H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione?
1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione has a molecular weight of 246.29 g/mol, XLogP of -1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 117026380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).