(1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C13H18N2O3S — CID 97441216

IUPAC(1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCN1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1
InChIInChI=1S/C13H18N2O3S/c1-15-8-6-10-11(7-9-15)18-12-4-2-3-5-13(12)19(16,17)14-10/h2-5,10-11,14H,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyYRXWFDHCJVQBCI-QWRGUYRKSA-N
MW282.36 g/mol
LogP0.82
Rot. Bonds

About (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 97441216) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID97441216
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCN1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1
InChIInChI=1S/C13H18N2O3S/c1-15-8-6-10-11(7-9-15)18-12-4-2-3-5-13(12)19(16,17)14-10/h2-5,10-11,14H,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyYRXWFDHCJVQBCI-QWRGUYRKSA-N
XLogP0.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 97441216) is (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is CN1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1.
What is the InChIKey of (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is YRXWFDHCJVQBCI-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-15-8-6-10-11(7-9-15)18-12-4-2-3-5-13(12)19(16,17)14-10/h2-5,10-11,14H,6-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 282.36 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 97441216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).