4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene

C7H6N2OS — CID 155166508

IUPAC4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene
SMILESC1=CN2C3=COCC3N=C2S1
InChIInChI=1S/C7H6N2OS/c1-2-11-7-8-5-3-10-4-6(5)9(1)7/h1-2,4-5H,3H2
InChIKeyZWNCWDNJECLUBU-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.12
Rot. Bonds

About 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene

4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene (PubChem CID 155166508) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene.

Molecular Properties

Compound Name4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene
PubChem CID155166508
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene
SMILESC1=CN2C3=COCC3N=C2S1
InChIInChI=1S/C7H6N2OS/c1-2-11-7-8-5-3-10-4-6(5)9(1)7/h1-2,4-5H,3H2
InChIKeyZWNCWDNJECLUBU-UHFFFAOYSA-N
XLogP1.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene?
The IUPAC name of 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene (CID 155166508) is 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene.
What is the SMILES notation for 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene?
The canonical SMILES for 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene is C1=CN2C3=COCC3N=C2S1.
What is the InChIKey of 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene?
The InChIKey is ZWNCWDNJECLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c1-2-11-7-8-5-3-10-4-6(5)9(1)7/h1-2,4-5H,3H2.
What are the key properties of 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene?
4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene has a molecular weight of 166.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2,7,10-triene is sourced from PubChem (CID 155166508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).