1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione

C12H20N2O2S2 — CID 113489628

IUPAC1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)N(CC2CSCCS2)C1=O
InChIInChI=1S/C12H20N2O2S2/c1-3-10-12(16)14(8(2)11(15)13-10)6-9-7-17-4-5-18-9/h8-10H,3-7H2,1-2H3,(H,13,15)
InChIKeyPKNHXVAFDICRPB-UHFFFAOYSA-N
MW288.44 g/mol
LogP0.96
Rot. Bonds3

About 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione

1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione (PubChem CID 113489628) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione
PubChem CID113489628
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)N(CC2CSCCS2)C1=O
InChIInChI=1S/C12H20N2O2S2/c1-3-10-12(16)14(8(2)11(15)13-10)6-9-7-17-4-5-18-9/h8-10H,3-7H2,1-2H3,(H,13,15)
InChIKeyPKNHXVAFDICRPB-UHFFFAOYSA-N
XLogP0.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione (CID 113489628) is 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione is CCC1NC(=O)C(C)N(CC2CSCCS2)C1=O.
What is the InChIKey of 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione?
The InChIKey is PKNHXVAFDICRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-3-10-12(16)14(8(2)11(15)13-10)6-9-7-17-4-5-18-9/h8-10H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione?
1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione has a molecular weight of 288.44 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 113489628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).