1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine

C20H34N2O2S — CID 139638768

IUPAC1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
SMILESCCCCCS(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C20H34N2O2S/c1-4-5-6-17-25(23)19-9-7-18(8-10-19)24-20(2,3)11-14-22-15-12-21-13-16-22/h7-10,21H,4-6,11-17H2,1-3H3
InChIKeyOBFZVTYESUMNDU-UHFFFAOYSA-N
MW366.57 g/mol
LogP3.44
Rot. Bonds10

About 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine

1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine (PubChem CID 139638768) has the molecular formula C20H34N2O2S and a molecular weight of 366.57 g/mol. Its IUPAC name is 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine.

Molecular Properties

Compound Name1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
PubChem CID139638768
Molecular FormulaC20H34N2O2S
Molecular Weight366.57 g/mol
Exact Mass366.23
IUPAC Name1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
SMILESCCCCCS(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C20H34N2O2S/c1-4-5-6-17-25(23)19-9-7-18(8-10-19)24-20(2,3)11-14-22-15-12-21-13-16-22/h7-10,21H,4-6,11-17H2,1-3H3
InChIKeyOBFZVTYESUMNDU-UHFFFAOYSA-N
XLogP3.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide
CID 139638761
3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638935
1-[3-(4-chlorophenoxy)-3-methylbutyl]piperazine
CID 139639269
1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one
CID 139638679
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propanamide
CID 139638977
tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate
CID 139638894
1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
CID 139638766
3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
CID 139639259
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744
1-tricosylpiperazine
CID 130183651
N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
CID 139639253
ethane;1-octylpiperazine
CID 144711845

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine?
The IUPAC name of 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine (CID 139638768) is 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine.
What is the SMILES notation for 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine?
The canonical SMILES for 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine is CCCCCS(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1.
What is the InChIKey of 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine?
The InChIKey is OBFZVTYESUMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2S/c1-4-5-6-17-25(23)19-9-7-18(8-10-19)24-20(2,3)11-14-22-15-12-21-13-16-22/h7-10,21H,4-6,11-17H2,1-3H3.
What are the key properties of 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine?
1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine has a molecular weight of 366.57 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine is sourced from PubChem (CID 139638768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).