(2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine

C13H28N2OS — CID 139577090

IUPAC(2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine
SMILESCSCCN1CCN(CCOC(C)C)[C@@H](C)C1
InChIInChI=1S/C13H28N2OS/c1-12(2)16-9-7-15-6-5-14(8-10-17-4)11-13(15)3/h12-13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyHIIXXFDMBDDDOE-ZDUSSCGKSA-N
MW260.45 g/mol
LogP1.78
Rot. Bonds7

About (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine

(2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine (PubChem CID 139577090) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine.

Molecular Properties

Compound Name(2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine
PubChem CID139577090
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name(2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine
SMILESCSCCN1CCN(CCOC(C)C)[C@@H](C)C1
InChIInChI=1S/C13H28N2OS/c1-12(2)16-9-7-15-6-5-14(8-10-17-4)11-13(15)3/h12-13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyHIIXXFDMBDDDOE-ZDUSSCGKSA-N
XLogP1.78
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine?
The IUPAC name of (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine (CID 139577090) is (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine.
What is the SMILES notation for (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine?
The canonical SMILES for (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine is CSCCN1CCN(CCOC(C)C)[C@@H](C)C1.
What is the InChIKey of (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine?
The InChIKey is HIIXXFDMBDDDOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-12(2)16-9-7-15-6-5-14(8-10-17-4)11-13(15)3/h12-13H,5-11H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine?
(2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine has a molecular weight of 260.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(2-methylsulfanylethyl)-1-(2-propan-2-yloxyethyl)piperazine is sourced from PubChem (CID 139577090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).