1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione

C11H18N2O4S — CID 64971573

IUPAC1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)CN(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C11H18N2O4S/c1-2-9-11(15)13(6-10(14)12-9)8-4-3-5-18(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,14)
InChIKeyNYTUGVUETXPOBX-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.70
Rot. Bonds2

About 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione

1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione (PubChem CID 64971573) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
PubChem CID64971573
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)CN(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C11H18N2O4S/c1-2-9-11(15)13(6-10(14)12-9)8-4-3-5-18(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,14)
InChIKeyNYTUGVUETXPOBX-UHFFFAOYSA-N
XLogP-0.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666
1-(1,1-dioxothian-4-yl)-3-ethylpiperazine-2,5-dione
CID 64960870
1-cycloheptyl-3-ethylpiperazine-2,5-dione
CID 64960288
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222
3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957144
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957132
1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64960905
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
9-(1,1-dioxothiolan-3-yl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957014
3-ethyl-1-methylpiperazine-2,5-dione
CID 64880969
1-cyclohexyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64958811

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione (CID 64971573) is 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione is CCC1NC(=O)CN(C2CCCS(=O)(=O)C2)C1=O.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione?
The InChIKey is NYTUGVUETXPOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-2-9-11(15)13(6-10(14)12-9)8-4-3-5-18(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,14).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione?
1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione has a molecular weight of 274.34 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione is sourced from PubChem (CID 64971573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).