1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine

C17H28N2S — CID 171309533

IUPAC1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1ccc(SC)cc1)N1CCNCC1
InChIInChI=1S/C17H28N2S/c1-3-4-5-6-17(19-13-11-18-12-14-19)15-7-9-16(20-2)10-8-15/h7-10,17-18H,3-6,11-14H2,1-2H3/t17-/m0/s1
InChIKeyYZKFZLKNUSKHTE-KRWDZBQOSA-N
MW292.49 g/mol
LogP3.94
Rot. Bonds7

About 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine

1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine (PubChem CID 171309533) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine
PubChem CID171309533
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1ccc(SC)cc1)N1CCNCC1
InChIInChI=1S/C17H28N2S/c1-3-4-5-6-17(19-13-11-18-12-14-19)15-7-9-16(20-2)10-8-15/h7-10,17-18H,3-6,11-14H2,1-2H3/t17-/m0/s1
InChIKeyYZKFZLKNUSKHTE-KRWDZBQOSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171168374
N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline
CID 171309273
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640
1-[(1R)-1-(4-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307483
1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
CID 171164247
1-[(1S)-1-(4-phenoxyphenyl)hexyl]piperazine
CID 171309305
1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride
CID 171294587
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine (CID 171309533) is 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine is CCCCC[C@@H](c1ccc(SC)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine?
The InChIKey is YZKFZLKNUSKHTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N2S/c1-3-4-5-6-17(19-13-11-18-12-14-19)15-7-9-16(20-2)10-8-15/h7-10,17-18H,3-6,11-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine?
1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine has a molecular weight of 292.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine is sourced from PubChem (CID 171309533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).