2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H29NO2S — CID 81116031

IUPAC2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC1(CS)CCOCC1)CC2
InChIInChI=1S/C16H29NO2S/c18-16-4-2-1-3-14(16)11-17(8-5-16)12-15(13-20)6-9-19-10-7-15/h14,18,20H,1-13H2
InChIKeyMLPRMPNDPKIMGS-UHFFFAOYSA-N
MW299.48 g/mol
LogP2.34
Rot. Bonds3

About 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81116031) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81116031
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC1(CS)CCOCC1)CC2
InChIInChI=1S/C16H29NO2S/c18-16-4-2-1-3-14(16)11-17(8-5-16)12-15(13-20)6-9-19-10-7-15/h14,18,20H,1-13H2
InChIKeyMLPRMPNDPKIMGS-UHFFFAOYSA-N
XLogP2.34
TPSA32.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103925
2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
CID 81096894
2-[[1-(aminomethyl)cyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115792
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107504
2-(5-sulfanylpentyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114952
2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115193
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286627
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
2-[(5-methyloxolan-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103137662
2-(3-chloro-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 112561817
2-[2-(cyclopropylamino)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81104097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81116031) is 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CC1(CS)CCOCC1)CC2.
What is the InChIKey of 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is MLPRMPNDPKIMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c18-16-4-2-1-3-14(16)11-17(8-5-16)12-15(13-20)6-9-19-10-7-15/h14,18,20H,1-13H2.
What are the key properties of 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 299.48 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81116031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).