1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione

C12H20N2O4S — CID 81039757

IUPAC1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)C(=O)N1CC1CCCS1(=O)=O
InChIInChI=1S/C12H20N2O4S/c1-3-10-11(15)13-8(2)12(16)14(10)7-9-5-4-6-19(9,17)18/h8-10H,3-7H2,1-2H3,(H,13,15)
InChIKeyPXVRHUJMPHODQT-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.31
Rot. Bonds3

About 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione

1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione (PubChem CID 81039757) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
PubChem CID81039757
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)C(=O)N1CC1CCCS1(=O)=O
InChIInChI=1S/C12H20N2O4S/c1-3-10-11(15)13-8(2)12(16)14(10)7-9-5-4-6-19(9,17)18/h8-10H,3-7H2,1-2H3,(H,13,15)
InChIKeyPXVRHUJMPHODQT-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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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione (CID 81039757) is 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione is CCC1C(=O)NC(C)C(=O)N1CC1CCCS1(=O)=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione?
The InChIKey is PXVRHUJMPHODQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-10-11(15)13-8(2)12(16)14(10)7-9-5-4-6-19(9,17)18/h8-10H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione?
1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-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-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 81039757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).