6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide

C11H11NO2S2 — CID 22662731

IUPAC6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide
SMILESCCN1Cc2cccc3scc(c23)S1(=O)=O
InChIInChI=1S/C11H11NO2S2/c1-2-12-6-8-4-3-5-9-11(8)10(7-15-9)16(12,13)14/h3-5,7H,2,6H2,1H3
InChIKeyCVXUEMDWARUJNP-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.43
Rot. Bonds1

About 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide

6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide (PubChem CID 22662731) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide.

Molecular Properties

Compound Name6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide
PubChem CID22662731
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide
SMILESCCN1Cc2cccc3scc(c23)S1(=O)=O
InChIInChI=1S/C11H11NO2S2/c1-2-12-6-8-4-3-5-9-11(8)10(7-15-9)16(12,13)14/h3-5,7H,2,6H2,1H3
InChIKeyCVXUEMDWARUJNP-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide?
The IUPAC name of 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide (CID 22662731) is 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide.
What is the SMILES notation for 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide?
The canonical SMILES for 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide is CCN1Cc2cccc3scc(c23)S1(=O)=O.
What is the InChIKey of 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide?
The InChIKey is CVXUEMDWARUJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-2-12-6-8-4-3-5-9-11(8)10(7-15-9)16(12,13)14/h3-5,7H,2,6H2,1H3.
What are the key properties of 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide?
6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide has a molecular weight of 253.35 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide is sourced from PubChem (CID 22662731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).