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

C9H14N2O4S — CID 64956222

IUPAC1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
SMILESO=C1CN(C2CCCS(=O)(=O)C2)C(=O)CN1
InChIInChI=1S/C9H14N2O4S/c12-8-5-11(9(13)4-10-8)7-2-1-3-16(14,15)6-7/h7H,1-6H2,(H,10,12)
InChIKeyVSISYMNDCWZCSU-UHFFFAOYSA-N
MW246.29 g/mol
LogP-1.48
Rot. Bonds1

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

1-(1,1-dioxothian-3-yl)piperazine-2,5-dione (PubChem CID 64956222) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
PubChem CID64956222
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
SMILESO=C1CN(C2CCCS(=O)(=O)C2)C(=O)CN1
InChIInChI=1S/C9H14N2O4S/c12-8-5-11(9(13)4-10-8)7-2-1-3-16(14,15)6-7/h7H,1-6H2,(H,10,12)
InChIKeyVSISYMNDCWZCSU-UHFFFAOYSA-N
XLogP-1.48
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
CID 64971573
3-(1,1-dioxothian-3-yl)imidazolidine-2,4-dione
CID 103936410
1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666
9-(1,1-dioxothiolan-3-yl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957014
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155
1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
CID 79517072
3-[(3R)-1,1-dioxothiolan-3-yl]imidazolidine-2,4-dione
CID 51721408
1-(oxan-3-yl)piperazine-2,5-dione
CID 64955997
1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione
CID 112598032
3-(1,1-dioxothian-3-yl)-2-propan-2-ylimidazolidin-4-one
CID 83257943
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)piperazine-2,5-dione?
The IUPAC name of 1-(1,1-dioxothian-3-yl)piperazine-2,5-dione (CID 64956222) is 1-(1,1-dioxothian-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)piperazine-2,5-dione?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)piperazine-2,5-dione is O=C1CN(C2CCCS(=O)(=O)C2)C(=O)CN1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)piperazine-2,5-dione?
The InChIKey is VSISYMNDCWZCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c12-8-5-11(9(13)4-10-8)7-2-1-3-16(14,15)6-7/h7H,1-6H2,(H,10,12).
What are the key properties of 1-(1,1-dioxothian-3-yl)piperazine-2,5-dione?
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione has a molecular weight of 246.29 g/mol, XLogP of -1.48, 1 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)piperazine-2,5-dione is sourced from PubChem (CID 64956222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).