5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol

C15H23NO2S — CID 107203692

IUPAC5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol
SMILESCN(CCCCCO)Cc1sccc1C#CCCO
InChIInChI=1S/C15H23NO2S/c1-16(9-4-2-5-10-17)13-15-14(8-12-19-15)7-3-6-11-18/h8,12,17-18H,2,4-6,9-11,13H2,1H3
InChIKeyOOISFJGYUNUGPT-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.08
Rot. Bonds8

About 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol

5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol (PubChem CID 107203692) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol
PubChem CID107203692
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol
SMILESCN(CCCCCO)Cc1sccc1C#CCCO
InChIInChI=1S/C15H23NO2S/c1-16(9-4-2-5-10-17)13-15-14(8-12-19-15)7-3-6-11-18/h8,12,17-18H,2,4-6,9-11,13H2,1H3
InChIKeyOOISFJGYUNUGPT-UHFFFAOYSA-N
XLogP2.08
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol?
The IUPAC name of 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol (CID 107203692) is 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol?
The canonical SMILES for 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol is CN(CCCCCO)Cc1sccc1C#CCCO.
What is the InChIKey of 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol?
The InChIKey is OOISFJGYUNUGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-16(9-4-2-5-10-17)13-15-14(8-12-19-15)7-3-6-11-18/h8,12,17-18H,2,4-6,9-11,13H2,1H3.
What are the key properties of 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol?
5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol has a molecular weight of 281.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol is sourced from PubChem (CID 107203692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).