3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine

C13H26N2S — CID 80731158

IUPAC3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
SMILESCCC1(C)CN(CC2(C)CCCS2)CCN1
InChIInChI=1S/C13H26N2S/c1-4-12(2)10-15(8-7-14-12)11-13(3)6-5-9-16-13/h14H,4-11H2,1-3H3
InChIKeyQWDXOHPTXPHTDI-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.35
Rot. Bonds3

About 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine

3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine (PubChem CID 80731158) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
PubChem CID80731158
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
SMILESCCC1(C)CN(CC2(C)CCCS2)CCN1
InChIInChI=1S/C13H26N2S/c1-4-12(2)10-15(8-7-14-12)11-13(3)6-5-9-16-13/h14H,4-11H2,1-3H3
InChIKeyQWDXOHPTXPHTDI-UHFFFAOYSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The IUPAC name of 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine (CID 80731158) is 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine.
What is the SMILES notation for 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The canonical SMILES for 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine is CCC1(C)CN(CC2(C)CCCS2)CCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The InChIKey is QWDXOHPTXPHTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-4-12(2)10-15(8-7-14-12)11-13(3)6-5-9-16-13/h14H,4-11H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine has a molecular weight of 242.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine is sourced from PubChem (CID 80731158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).