2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride

C95H152Cl2F2IN9O19S3 — CID 159810370

About 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride

2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride (PubChem CID 159810370) has the molecular formula C95H152Cl2F2IN9O19S3 and a molecular weight of 2058.32 g/mol. Its IUPAC name is 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride.

Molecular Properties

• Compound Name: 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride
• PubChem CID: 159810370
• Molecular Formula: C95H152Cl2F2IN9O19S3
• Molecular Weight: 2058.32 g/mol
• Exact Mass: 2055.88
• IUPAC Name: 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride
• SMILES: CC(C)(C)[S@](N)=O.CCC(C)(C)C=N[S@](=O)C(C)(C)C.CCC(C)(C)C=O.CCC(C)(C)[C@@H](N)c1ccc(C)o1.CCC(C)(C)[C@@H](N[S@](=O)C(C)(C)C)c1ccc(C)o1.CCC(C)(C)[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.COc1c(Nc2c(F)ccc3c2C(=O)NC3)c(=O)c1=O.Cc1ccco1.Cl.Cl.[3H]I(OCC)(OCC)(OCC)OCC
• InChI: InChI=1S/C23H24FN3O4.C15H27NO2S.C13H9FN2O4.C11H19NO.C10H21NOS.C8H21IO4.C6H12O.C5H6O.C4H11NOS.2ClH/c1-5-23(3,4)21(14-9-6-11(2)31-14)27-18-17(19(28)20(18)29)26-16-13(24)8-7-12-10-25-22(30)15(12)16;1-8-15(6,7)13(12-10-9-11(2)18-12)16-19(17)14(3,4)5;1-20-12-9(10(17)11(12)18)16-8-6(14)3-2-5-4-15-13(19)7(5)8;1-5-11(3,4)10(12)9-7-6-8(2)13-9;1-7-10(5,6)8-11-13(12)9(2,3)4;1-5-10-9(11-6-2,12-7-3)13-8-4;1-4-6(2,3)5-7;1-5-3-2-4-6-5;1-4(2,3)7(5)6;;/h6-9,21,26-27H,5,10H2,1-4H3,(H,25,30);9-10,13,16H,8H2,1-7H3;2-3,16H,4H2,1H3,(H,15,19);6-7,10H,5,12H2,1-4H3;8H,7H2,1-6H3;9H,5-8H2,1-4H3;5H,4H2,1-3H3;2-4H,1H3;5H2,1-3H3;2*1H/t21-;13-,19+;;10-;13-;;;;7-;;/m00.01...1../s1/i;;;;;9T
• InChIKey: MXOBZDWQBJVMPY-FUOXIRHMSA-N
• XLogP: 21.44
• TPSA: 405.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.32
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride?

The IUPAC name of 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride (CID 159810370) is 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride.

What is the SMILES notation for 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride?

The canonical SMILES for 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride is CC(C)(C)[S@](N)=O.CCC(C)(C)C=N[S@](=O)C(C)(C)C.CCC(C)(C)C=O.CCC(C)(C)[C@@H](N)c1ccc(C)o1.CCC(C)(C)[C@@H](N[S@](=O)C(C)(C)C)c1ccc(C)o1.CCC(C)(C)[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.COc1c(Nc2c(F)ccc3c2C(=O)NC3)c(=O)c1=O.Cc1ccco1.Cl.Cl.[3H]I(OCC)(OCC)(OCC)OCC.

What is the InChIKey of 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride?

The InChIKey is MXOBZDWQBJVMPY-FUOXIRHMSA-N. The full InChI is InChI=1S/C23H24FN3O4.C15H27NO2S.C13H9FN2O4.C11H19NO.C10H21NOS.C8H21IO4.C6H12O.C5H6O.C4H11NOS.2ClH/c1-5-23(3,4)21(14-9-6-11(2)31-14)27-18-17(19(28)20(18)29)26-16-13(24)8-7-12-10-25-22(30)15(12)16;1-8-15(6,7)13(12-10-9-11(2)18-12)16-19(17)14(3,4)5;1-20-12-9(10(17)11(12)18)16-8-6(14)3-2-5-4-15-13(19)7(5)8;1-5-11(3,4)10(12)9-7-6-8(2)13-9;1-7-10(5,6)8-11-13(12)9(2,3)4;1-5-10-9(11-6-2,12-7-3)13-8-4;1-4-6(2,3)5-7;1-5-3-2-4-6-5;1-4(2,3)7(5)6;;/h6-9,21,26-27H,5,10H2,1-4H3,(H,25,30);9-10,13,16H,8H2,1-7H3;2-3,16H,4H2,1H3,(H,15,19);6-7,10H,5,12H2,1-4H3;8H,7H2,1-6H3;9H,5-8H2,1-4H3;5H,4H2,1-3H3;2-4H,1H3;5H2,1-3H3;2*1H/t21-;13-,19+;;10-;13-;;;;7-;;/m00.01...1../s1/i;;;;;9T;;;;;.

What are the key properties of 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride?

2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride has a molecular weight of 2058.32 g/mol, XLogP of 21.44, 31 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutanal;(R)-N-(2,2-dimethylbutylidene)-2-methylpropane-2-sulfinamide;(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;(R)-N-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]-2-methylpropane-2-sulfinamide;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione;2-methylfuran;(R)-2-methylpropane-2-sulfinamide;tetraethoxy(tritio)-λ5-iodane;dihydrochloride is sourced from PubChem (CID 159810370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).