3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione

C14H24N2O2S — CID 80586968

IUPAC3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CC1CCCS1
InChIInChI=1S/C14H24N2O2S/c1-9-12(17)15-11(14(2,3)4)13(18)16(9)8-10-6-5-7-19-10/h9-11H,5-8H2,1-4H3,(H,15,17)
InChIKeyYWERKASNWLNSPC-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.64
Rot. Bonds2

About 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione

3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione (PubChem CID 80586968) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
PubChem CID80586968
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CC1CCCS1
InChIInChI=1S/C14H24N2O2S/c1-9-12(17)15-11(14(2,3)4)13(18)16(9)8-10-6-5-7-19-10/h9-11H,5-8H2,1-4H3,(H,15,17)
InChIKeyYWERKASNWLNSPC-UHFFFAOYSA-N
XLogP1.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione (CID 80586968) is 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione is CC1C(=O)NC(C(C)(C)C)C(=O)N1CC1CCCS1.
What is the InChIKey of 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is YWERKASNWLNSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-9-12(17)15-11(14(2,3)4)13(18)16(9)8-10-6-5-7-19-10/h9-11H,5-8H2,1-4H3,(H,15,17).
What are the key properties of 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 284.43 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 80586968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).