benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid

C24H32N2O3S4 — CID 101268907

About benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid

benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid (PubChem CID 101268907) has the molecular formula C24H32N2O3S4 and a molecular weight of 524.80 g/mol. Its IUPAC name is benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid.

Molecular Properties

• Compound Name: benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid
• PubChem CID: 101268907
• Molecular Formula: C24H32N2O3S4
• Molecular Weight: 524.80 g/mol
• Exact Mass: 524.13
• IUPAC Name: benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid
• SMILES: S=C(S)N(CCOCCOCCOCCN(Cc1ccccc1)C(=S)S)Cc1ccccc1
• InChI: InChI=1S/C24H32N2O3S4/c30-23(31)25(19-21-7-3-1-4-8-21)11-13-27-15-17-29-18-16-28-14-12-26(24(32)33)20-22-9-5-2-6-10-22/h1-10H,11-20H2,(H,30,31)(H,32,33)
• InChIKey: RPOFGZHXQNRZPN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 34.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.80
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid?

The IUPAC name of benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid (CID 101268907) is benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid.

What is the SMILES notation for benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid?

The canonical SMILES for benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid is S=C(S)N(CCOCCOCCOCCN(Cc1ccccc1)C(=S)S)Cc1ccccc1.

What is the InChIKey of benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid?

The InChIKey is RPOFGZHXQNRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S4/c30-23(31)25(19-21-7-3-1-4-8-21)11-13-27-15-17-29-18-16-28-14-12-26(24(32)33)20-22-9-5-2-6-10-22/h1-10H,11-20H2,(H,30,31)(H,32,33).

What are the key properties of benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid?

benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid has a molecular weight of 524.80 g/mol, XLogP of 4.47, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid is sourced from PubChem (CID 101268907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).