bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride

C76H110Cl2FI4N15O6S3 — CID 158435643

About bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride

bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride (PubChem CID 158435643) has the molecular formula C76H110Cl2FI4N15O6S3 and a molecular weight of 2023.54 g/mol. Its IUPAC name is bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride.

Molecular Properties

• Compound Name: bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride
• PubChem CID: 158435643
• Molecular Formula: C76H110Cl2FI4N15O6S3
• Molecular Weight: 2023.54 g/mol
• Exact Mass: 2021.35
• IUPAC Name: bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride
• SMILES: C.C.C.C#Cc1ccc(N2CC3CCC(C2)N3C2COC2)nc1.CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc(I)cn1)C2.CC(C)(C)OC(=O)N1C2CCC1CNC2.Cl.Cl.Fc1ccc(I)cn1.Ic1ccc(N2CC3CCC(C2)N3)nc1.Ic1ccc(N2CC3CCC(C2)N3C2COC2)nc1.S=S=S
• InChI: InChI=1S/C16H22IN3O2.C16H19N3O.C14H18IN3O.C11H14IN3.C11H20N2O2.C5H3FIN.3CH4.2ClH.S3/c1-16(2,3)22-15(21)20-12-5-6-13(20)10-19(9-12)14-7-4-11(17)8-18-14;1-2-12-3-6-16(17-7-12)18-8-13-4-5-14(9-18)19(13)15-10-20-11-15;15-10-1-4-14(16-5-10)17-6-11-2-3-12(7-17)18(11)13-8-19-9-13;12-8-1-4-11(13-5-8)15-6-9-2-3-10(7-15)14-9;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;6-5-2-1-4(7)3-8-5;;;;;;1-3-2/h4,7-8,12-13H,5-6,9-10H2,1-3H3;1,3,6-7,13-15H,4-5,8-11H2;1,4-5,11-13H,2-3,6-9H2;1,4-5,9-10,14H,2-3,6-7H2;8-9,12H,4-7H2,1-3H3;1-3H;3*1H4;2*1H
• InChIKey: HFWZNABEEQIQCI-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 185.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 6
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.54
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride?

The IUPAC name of bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride (CID 158435643) is bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride.

What is the SMILES notation for bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride?

The canonical SMILES for bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride is C.C.C.C#Cc1ccc(N2CC3CCC(C2)N3C2COC2)nc1.CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc(I)cn1)C2.CC(C)(C)OC(=O)N1C2CCC1CNC2.Cl.Cl.Fc1ccc(I)cn1.Ic1ccc(N2CC3CCC(C2)N3)nc1.Ic1ccc(N2CC3CCC(C2)N3C2COC2)nc1.S=S=S.

What is the InChIKey of bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride?

The InChIKey is HFWZNABEEQIQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O2.C16H19N3O.C14H18IN3O.C11H14IN3.C11H20N2O2.C5H3FIN.3CH4.2ClH.S3/c1-16(2,3)22-15(21)20-12-5-6-13(20)10-19(9-12)14-7-4-11(17)8-18-14;1-2-12-3-6-16(17-7-12)18-8-13-4-5-14(9-18)19(13)15-10-20-11-15;15-10-1-4-14(16-5-10)17-6-11-2-3-12(7-17)18(11)13-8-19-9-13;12-8-1-4-11(13-5-8)15-6-9-2-3-10(7-15)14-9;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;6-5-2-1-4(7)3-8-5;;;;;;1-3-2/h4,7-8,12-13H,5-6,9-10H2,1-3H3;1,3,6-7,13-15H,4-5,8-11H2;1,4-5,11-13H,2-3,6-9H2;1,4-5,9-10,14H,2-3,6-7H2;8-9,12H,4-7H2,1-3H3;1-3H;3*1H4;2*1H;.

What are the key properties of bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride?

bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride has a molecular weight of 2023.54 g/mol, XLogP of 13.68, 6 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(sulfanylidene)-λ4-sulfane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(5-ethynyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;methane;dihydrochloride is sourced from PubChem (CID 158435643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).