(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

C12H14N2O2S — CID 23846841

IUPAC(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESC[C@]12NC(=S)N[C@H](c3ccccc3O1)[C@H]2CO
InChIInChI=1S/C12H14N2O2S/c1-12-8(6-15)10(13-11(17)14-12)7-4-2-3-5-9(7)16-12/h2-5,8,10,15H,6H2,1H3,(H2,13,14,17)/t8-,10-,12+/m1/s1
InChIKeyZKQBNGJFCKKQGY-UISBYWKRSA-N
MW250.32 g/mol
LogP0.92
Rot. Bonds1

About (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 23846841) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID23846841
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESC[C@]12NC(=S)N[C@H](c3ccccc3O1)[C@H]2CO
InChIInChI=1S/C12H14N2O2S/c1-12-8(6-15)10(13-11(17)14-12)7-4-2-3-5-9(7)16-12/h2-5,8,10,15H,6H2,1H3,(H2,13,14,17)/t8-,10-,12+/m1/s1
InChIKeyZKQBNGJFCKKQGY-UISBYWKRSA-N
XLogP0.92
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The IUPAC name of (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 23846841) is (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.
What is the SMILES notation for (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The canonical SMILES for (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is C[C@]12NC(=S)N[C@H](c3ccccc3O1)[C@H]2CO.
What is the InChIKey of (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is ZKQBNGJFCKKQGY-UISBYWKRSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-12-8(6-15)10(13-11(17)14-12)7-4-2-3-5-9(7)16-12/h2-5,8,10,15H,6H2,1H3,(H2,13,14,17)/t8-,10-,12+/m1/s1.
What are the key properties of (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 250.32 g/mol, XLogP of 0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 23846841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).