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

C12H17NO2S — CID 79087107

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol
SMILESOC(c1ccsc1)C1CN2CCCC2CO1
InChIInChI=1S/C12H17NO2S/c14-12(9-3-5-16-8-9)11-6-13-4-1-2-10(13)7-15-11/h3,5,8,10-12,14H,1-2,4,6-7H2
InChIKeyTWOCRBGYVWSVBV-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.64
Rot. Bonds2

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol (PubChem CID 79087107) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol
PubChem CID79087107
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol
SMILESOC(c1ccsc1)C1CN2CCCC2CO1
InChIInChI=1S/C12H17NO2S/c14-12(9-3-5-16-8-9)11-6-13-4-1-2-10(13)7-15-11/h3,5,8,10-12,14H,1-2,4,6-7H2
InChIKeyTWOCRBGYVWSVBV-UHFFFAOYSA-N
XLogP1.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol (CID 79087107) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol is OC(c1ccsc1)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol?
The InChIKey is TWOCRBGYVWSVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-12(9-3-5-16-8-9)11-6-13-4-1-2-10(13)7-15-11/h3,5,8,10-12,14H,1-2,4,6-7H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol has a molecular weight of 239.34 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(thiophen-3-yl)methanol is sourced from PubChem (CID 79087107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).