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

C12H13NO4S — CID 91180433

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione
SMILESCCOC(=S)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C12H13NO4S/c1-2-16-12(18)17-13-10(14)8-6-3-4-7(5-6)9(8)11(13)15/h3-4,6-7,14-15H,2,5H2,1H3
InChIKeyWFSYPGJMQMUOTH-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.79
Rot. Bonds2

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

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione (PubChem CID 91180433) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione
PubChem CID91180433
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione
SMILESCCOC(=S)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C12H13NO4S/c1-2-16-12(18)17-13-10(14)8-6-3-4-7(5-6)9(8)11(13)15/h3-4,6-7,14-15H,2,5H2,1H3
InChIKeyWFSYPGJMQMUOTH-UHFFFAOYSA-N
XLogP1.79
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.79
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'}

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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-ethoxymethanethione?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione (CID 91180433) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione is CCOC(=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-ethoxymethanethione?
The InChIKey is WFSYPGJMQMUOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-16-12(18)17-13-10(14)8-6-3-4-7(5-6)9(8)11(13)15/h3-4,6-7,14-15H,2,5H2,1H3.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-ethoxymethanethione has a molecular weight of 267.31 g/mol, XLogP of 1.79, 2 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-ethoxymethanethione is sourced from PubChem (CID 91180433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).