3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol

C20H34N2O3S — CID 139638935

IUPAC3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
SMILESCCCCCS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1
InChIInChI=1S/C20H34N2O3S/c1-4-5-6-15-26(24)18-9-7-17(8-10-18)25-20(2,3)19(23)16-22-13-11-21-12-14-22/h7-10,19,21,23H,4-6,11-16H2,1-3H3
InChIKeyGYWFQSIHEWAYBB-UHFFFAOYSA-N
MW382.57 g/mol
LogP2.41
Rot. Bonds10

About 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol

3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol (PubChem CID 139638935) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol.

Molecular Properties

Compound Name3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
PubChem CID139638935
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
SMILESCCCCCS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1
InChIInChI=1S/C20H34N2O3S/c1-4-5-6-15-26(24)18-9-7-17(8-10-18)25-20(2,3)19(23)16-22-13-11-21-12-14-22/h7-10,19,21,23H,4-6,11-16H2,1-3H3
InChIKeyGYWFQSIHEWAYBB-UHFFFAOYSA-N
XLogP2.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol?
The IUPAC name of 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol (CID 139638935) is 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol.
What is the SMILES notation for 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol?
The canonical SMILES for 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol is CCCCCS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1.
What is the InChIKey of 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol?
The InChIKey is GYWFQSIHEWAYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-4-5-6-15-26(24)18-9-7-17(8-10-18)25-20(2,3)19(23)16-22-13-11-21-12-14-22/h7-10,19,21,23H,4-6,11-16H2,1-3H3.
What are the key properties of 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol?
3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol has a molecular weight of 382.57 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol is sourced from PubChem (CID 139638935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).