(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione

C13H15NO4S — CID 91035227

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione
SMILESCCCOC(=S)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C13H15NO4S/c1-2-5-17-13(19)18-14-11(15)9-7-3-4-8(6-7)10(9)12(14)16/h3-4,7-8,15-16H,2,5-6H2,1H3
InChIKeyURELWUKPTKMHSL-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.18
Rot. Bonds3

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione (PubChem CID 91035227) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione
PubChem CID91035227
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione
SMILESCCCOC(=S)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C13H15NO4S/c1-2-5-17-13(19)18-14-11(15)9-7-3-4-8(6-7)10(9)12(14)16/h3-4,7-8,15-16H,2,5-6H2,1H3
InChIKeyURELWUKPTKMHSL-UHFFFAOYSA-N
XLogP2.18
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 53798661
4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) trifluoromethanesulfonate
CID 53639739
(1,3-dihydroxy-4-prop-1-enyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 53790706
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 54019548
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 90762748
Trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate
CID 90767544
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate
CID 90818018
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90878464
4-(Trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91008147
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 91365948
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate
CID 91544062

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione (CID 91035227) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione is CCCOC(=S)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione?
The InChIKey is URELWUKPTKMHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-5-17-13(19)18-14-11(15)9-7-3-4-8(6-7)10(9)12(14)16/h3-4,7-8,15-16H,2,5-6H2,1H3.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione has a molecular weight of 281.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-propoxymethanethione is sourced from PubChem (CID 91035227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).