3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C15H21NO3S — CID 114779546

IUPAC3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCC1(C)CN(Cc2ccc(C#CCO)s2)CC(CO)O1
InChIInChI=1S/C15H21NO3S/c1-15(2)11-16(8-12(10-18)19-15)9-14-6-5-13(20-14)4-3-7-17/h5-6,12,17-18H,7-11H2,1-2H3
InChIKeyXUUVRUUWRAMGJY-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.06
Rot. Bonds3

About 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 114779546) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID114779546
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCC1(C)CN(Cc2ccc(C#CCO)s2)CC(CO)O1
InChIInChI=1S/C15H21NO3S/c1-15(2)11-16(8-12(10-18)19-15)9-14-6-5-13(20-14)4-3-7-17/h5-6,12,17-18H,7-11H2,1-2H3
InChIKeyXUUVRUUWRAMGJY-UHFFFAOYSA-N
XLogP1.06
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 114779546) is 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is CC1(C)CN(Cc2ccc(C#CCO)s2)CC(CO)O1.
What is the InChIKey of 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is XUUVRUUWRAMGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2)11-16(8-12(10-18)19-15)9-14-6-5-13(20-14)4-3-7-17/h5-6,12,17-18H,7-11H2,1-2H3.
What are the key properties of 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 295.40 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 114779546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).