1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)

C56H110N2O6S2 — CID 164846901

About 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)

1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate) (PubChem CID 164846901) has the molecular formula C56H110N2O6S2 and a molecular weight of 971.64 g/mol. Its IUPAC name is 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate).

Molecular Properties

• Compound Name: 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)
• PubChem CID: 164846901
• Molecular Formula: C56H110N2O6S2
• Molecular Weight: 971.64 g/mol
• Exact Mass: 970.78
• IUPAC Name: 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)
• SMILES: CCCCCCCCCCC(O)CN(CCSC(=O)/C=C\C(=O)SCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
• InChI: InChI=1S/C56H110N2O6S2/c1-5-9-13-17-21-25-29-33-37-51(59)47-57(48-52(60)38-34-30-26-22-18-14-10-6-2)43-45-65-55(63)41-42-56(64)66-46-44-58(49-53(61)39-35-31-27-23-19-15-11-7-3)50-54(62)40-36-32-28-24-20-16-12-8-4/h41-42,51-54,59-62H,5-40,43-50H2,1-4H3/b42-41-
• InChIKey: AOOCWYIIUBYJKN-DYFOJMMBSA-N
• XLogP: 14.23
• TPSA: 121.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 52
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.64
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)?

The IUPAC name of 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate) (CID 164846901) is 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate).

What is the SMILES notation for 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)?

The canonical SMILES for 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate) is CCCCCCCCCCC(O)CN(CCSC(=O)/C=C\C(=O)SCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.

What is the InChIKey of 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)?

The InChIKey is AOOCWYIIUBYJKN-DYFOJMMBSA-N. The full InChI is InChI=1S/C56H110N2O6S2/c1-5-9-13-17-21-25-29-33-37-51(59)47-57(48-52(60)38-34-30-26-22-18-14-10-6-2)43-45-65-55(63)41-42-56(64)66-46-44-58(49-53(61)39-35-31-27-23-19-15-11-7-3)50-54(62)40-36-32-28-24-20-16-12-8-4/h41-42,51-54,59-62H,5-40,43-50H2,1-4H3/b42-41-.

What are the key properties of 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)?

1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate) has a molecular weight of 971.64 g/mol, XLogP of 14.23, 52 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate) is sourced from PubChem (CID 164846901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).