2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine

C13H26N2S — CID 80724680

IUPAC2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
SMILESCC1CNC(C)(C)CN1CC1(C)CCCS1
InChIInChI=1S/C13H26N2S/c1-11-8-14-12(2,3)9-15(11)10-13(4)6-5-7-16-13/h11,14H,5-10H2,1-4H3
InChIKeyFICHSYCHFRUJSI-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.34
Rot. Bonds2

About 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine

2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine (PubChem CID 80724680) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine.

Molecular Properties

Compound Name2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
PubChem CID80724680
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
SMILESCC1CNC(C)(C)CN1CC1(C)CCCS1
InChIInChI=1S/C13H26N2S/c1-11-8-14-12(2,3)9-15(11)10-13(4)6-5-7-16-13/h11,14H,5-10H2,1-4H3
InChIKeyFICHSYCHFRUJSI-UHFFFAOYSA-N
XLogP2.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The IUPAC name of 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine (CID 80724680) is 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine.
What is the SMILES notation for 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The canonical SMILES for 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine is CC1CNC(C)(C)CN1CC1(C)CCCS1.
What is the InChIKey of 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The InChIKey is FICHSYCHFRUJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-11-8-14-12(2,3)9-15(11)10-13(4)6-5-7-16-13/h11,14H,5-10H2,1-4H3.
What are the key properties of 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine has a molecular weight of 242.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine is sourced from PubChem (CID 80724680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).