6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide

C23H22O5S2 — CID 10670862

About 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide

6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide (PubChem CID 10670862) has the molecular formula C23H22O5S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide.

Molecular Properties

• Compound Name: 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
• PubChem CID: 10670862
• Molecular Formula: C23H22O5S2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.09
• IUPAC Name: 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
• SMILES: CCC(C)(C)c1ccc2c(c1)S(=O)(=O)c1ccccc1S(=O)(=O)c1ccccc1O2
• InChI: InChI=1S/C23H22O5S2/c1-4-23(2,3)16-13-14-18-22(15-16)30(26,27)21-12-8-7-11-20(21)29(24,25)19-10-6-5-9-17(19)28-18/h5-15H,4H2,1-3H3
• InChIKey: PLSCVLWGYBISAM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide?

The IUPAC name of 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide (CID 10670862) is 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide.

What is the SMILES notation for 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide?

The canonical SMILES for 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide is CCC(C)(C)c1ccc2c(c1)S(=O)(=O)c1ccccc1S(=O)(=O)c1ccccc1O2.

What is the InChIKey of 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide?

The InChIKey is PLSCVLWGYBISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S2/c1-4-23(2,3)16-13-14-18-22(15-16)30(26,27)21-12-8-7-11-20(21)29(24,25)19-10-6-5-9-17(19)28-18/h5-15H,4H2,1-3H3.

What are the key properties of 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide?

6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide has a molecular weight of 442.56 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide is sourced from PubChem (CID 10670862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).