1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol

C13H19NO2S — CID 79087012

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol
SMILESOC(Cc1ccsc1)C1CN2CCCC2CO1
InChIInChI=1S/C13H19NO2S/c15-12(6-10-3-5-17-9-10)13-7-14-4-1-2-11(14)8-16-13/h3,5,9,11-13,15H,1-2,4,6-8H2
InChIKeyUMTRVTKBPRJONM-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.51
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol (PubChem CID 79087012) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol
PubChem CID79087012
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol
SMILESOC(Cc1ccsc1)C1CN2CCCC2CO1
InChIInChI=1S/C13H19NO2S/c15-12(6-10-3-5-17-9-10)13-7-14-4-1-2-11(14)8-16-13/h3,5,9,11-13,15H,1-2,4,6-8H2
InChIKeyUMTRVTKBPRJONM-UHFFFAOYSA-N
XLogP1.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol (CID 79087012) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol is OC(Cc1ccsc1)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol?
The InChIKey is UMTRVTKBPRJONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-12(6-10-3-5-17-9-10)13-7-14-4-1-2-11(14)8-16-13/h3,5,9,11-13,15H,1-2,4,6-8H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol has a molecular weight of 253.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-thiophen-3-ylethanol is sourced from PubChem (CID 79087012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).