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

C16H23NO2S — CID 102636221

IUPAC2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
SMILESCN(Cc1sccc1C#CCCO)C1CCCCC1O
InChIInChI=1S/C16H23NO2S/c1-17(14-7-2-3-8-15(14)19)12-16-13(9-11-20-16)6-4-5-10-18/h9,11,14-15,18-19H,2-3,5,7-8,10,12H2,1H3
InChIKeyWOBNUOOQROXYBA-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.22
Rot. Bonds4

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

2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol (PubChem CID 102636221) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
PubChem CID102636221
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
SMILESCN(Cc1sccc1C#CCCO)C1CCCCC1O
InChIInChI=1S/C16H23NO2S/c1-17(14-7-2-3-8-15(14)19)12-16-13(9-11-20-16)6-4-5-10-18/h9,11,14-15,18-19H,2-3,5,7-8,10,12H2,1H3
InChIKeyWOBNUOOQROXYBA-UHFFFAOYSA-N
XLogP2.22
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol?
The IUPAC name of 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol (CID 102636221) is 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol?
The canonical SMILES for 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol is CN(Cc1sccc1C#CCCO)C1CCCCC1O.
What is the InChIKey of 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol?
The InChIKey is WOBNUOOQROXYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-17(14-7-2-3-8-15(14)19)12-16-13(9-11-20-16)6-4-5-10-18/h9,11,14-15,18-19H,2-3,5,7-8,10,12H2,1H3.
What are the key properties of 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol?
2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol has a molecular weight of 293.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 102636221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).