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

C12H20N2O4S — CID 64971666

IUPAC1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)CN(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H20N2O4S/c1-2-4-10-12(16)14(7-11(15)13-10)9-5-3-6-19(17,18)8-9/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyPHOQHJWKOIXVQJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.31
Rot. Bonds3

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

1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione (PubChem CID 64971666) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
PubChem CID64971666
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)CN(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H20N2O4S/c1-2-4-10-12(16)14(7-11(15)13-10)9-5-3-6-19(17,18)8-9/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyPHOQHJWKOIXVQJ-UHFFFAOYSA-N
XLogP-0.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.31
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
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
1-(oxan-3-yl)-3-propylpiperazine-2,5-dione
CID 64971351
1-(1,1-dioxothian-4-yl)-3-ethylpiperazine-2,5-dione
CID 64960870
1-(4,4-dimethylcyclohexyl)-3-propylpiperazine-2,5-dione
CID 64972911
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957132
1-(1-methylcyclohexyl)-3-propylpiperazine-2,5-dione
CID 64968246
3-propyl-1-(thiolan-3-yl)piperazine-2,5-dione
CID 103065086
1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64960905
1-cycloheptyl-3-ethylpiperazine-2,5-dione
CID 64960288
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione (CID 64971666) is 1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione is CCCC1NC(=O)CN(C2CCCS(=O)(=O)C2)C1=O.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione?
The InChIKey is PHOQHJWKOIXVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-2-4-10-12(16)14(7-11(15)13-10)9-5-3-6-19(17,18)8-9/h9-10H,2-8H2,1H3,(H,13,15).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione?
1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione has a molecular weight of 288.37 g/mol, XLogP of -0.31, 3 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-propylpiperazine-2,5-dione is sourced from PubChem (CID 64971666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).