4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide

C27H35FO4S2 — CID 130426365

About 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide

4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide (PubChem CID 130426365) has the molecular formula C27H35FO4S2 and a molecular weight of 506.71 g/mol. Its IUPAC name is 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide.

Molecular Properties

• Compound Name: 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
• PubChem CID: 130426365
• Molecular Formula: C27H35FO4S2
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
• SMILES: Cc1c(C2CC(C(C)(C)C)c3cc(F)ccc3S2(=O)=O)ccc2c1S(=O)(=O)CCC2C(C)(C)C
• InChI: InChI=1S/C27H35FO4S2/c1-16-18(9-10-19-21(26(2,3)4)12-13-33(29,30)25(16)19)24-15-22(27(5,6)7)20-14-17(28)8-11-23(20)34(24,31)32/h8-11,14,21-22,24H,12-13,15H2,1-7H3
• InChIKey: JPGRJZNNXGPOOW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?

The IUPAC name of 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide (CID 130426365) is 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide.

What is the SMILES notation for 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?

The canonical SMILES for 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide is Cc1c(C2CC(C(C)(C)C)c3cc(F)ccc3S2(=O)=O)ccc2c1S(=O)(=O)CCC2C(C)(C)C.

What is the InChIKey of 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?

The InChIKey is JPGRJZNNXGPOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO4S2/c1-16-18(9-10-19-21(26(2,3)4)12-13-33(29,30)25(16)19)24-15-22(27(5,6)7)20-14-17(28)8-11-23(20)34(24,31)32/h8-11,14,21-22,24H,12-13,15H2,1-7H3.

What are the key properties of 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?

4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide has a molecular weight of 506.71 g/mol, XLogP of 6.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 130426365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).