1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride

C16H28Cl2N2S — CID 171294587

IUPAC1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride
SMILESCSc1ccc([C@@H](CC(C)C)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C16H26N2S.2ClH/c1-13(2)12-16(18-10-8-17-9-11-18)14-4-6-15(19-3)7-5-14;;/h4-7,13,16-17H,8-12H2,1-3H3;2*1H/t16-;;/m1../s1
InChIKeyRIPTZIFZKBVZFN-GGMCWBHBSA-N
MW351.39 g/mol
LogP4.24
Rot. Bonds5

About 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride

1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171294587) has the molecular formula C16H28Cl2N2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride
PubChem CID171294587
Molecular FormulaC16H28Cl2N2S
Molecular Weight351.39 g/mol
Exact Mass350.14
IUPAC Name1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride
SMILESCSc1ccc([C@@H](CC(C)C)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C16H26N2S.2ClH/c1-13(2)12-16(18-10-8-17-9-11-18)14-4-6-15(19-3)7-5-14;;/h4-7,13,16-17H,8-12H2,1-3H3;2*1H/t16-;;/m1../s1
InChIKeyRIPTZIFZKBVZFN-GGMCWBHBSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3-methyl-1-(4-propan-2-ylphenyl)butyl]piperazine;dihydrochloride
CID 171286892
1-[1-(4-fluorophenyl)-3-methylbutyl]piperazine
CID 82297595
1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171275303
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912
1-[(1R)-1-(4-methylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308234
(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 96846750
1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine
CID 171309533
1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171278259
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride (CID 171294587) is 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride is CSc1ccc([C@@H](CC(C)C)N2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride?
The InChIKey is RIPTZIFZKBVZFN-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H26N2S.2ClH/c1-13(2)12-16(18-10-8-17-9-11-18)14-4-6-15(19-3)7-5-14;;/h4-7,13,16-17H,8-12H2,1-3H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride?
1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 351.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).