4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

C12H16N2OS — CID 59229756

IUPAC4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCC(C)(C)c1cn2c3c(sc2n1)COCC3
InChIInChI=1S/C12H16N2OS/c1-12(2,3)10-6-14-8-4-5-15-7-9(8)16-11(14)13-10/h6H,4-5,7H2,1-3H3
InChIKeyIZDWMXRBOORKAV-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.77
Rot. Bonds

About 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (PubChem CID 59229756) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.

Molecular Properties

Compound Name4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
PubChem CID59229756
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCC(C)(C)c1cn2c3c(sc2n1)COCC3
InChIInChI=1S/C12H16N2OS/c1-12(2,3)10-6-14-8-4-5-15-7-9(8)16-11(14)13-10/h6H,4-5,7H2,1-3H3
InChIKeyIZDWMXRBOORKAV-UHFFFAOYSA-N
XLogP2.77
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The IUPAC name of 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (CID 59229756) is 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.
What is the SMILES notation for 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The canonical SMILES for 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is CC(C)(C)c1cn2c3c(sc2n1)COCC3.
What is the InChIKey of 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The InChIKey is IZDWMXRBOORKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-12(2,3)10-6-14-8-4-5-15-7-9(8)16-11(14)13-10/h6H,4-5,7H2,1-3H3.
What are the key properties of 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene has a molecular weight of 236.34 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is sourced from PubChem (CID 59229756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).