2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate

C20H39N3O5S8 — CID 59488213

About 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate

2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate (PubChem CID 59488213) has the molecular formula C20H39N3O5S8 and a molecular weight of 658.08 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate.

Molecular Properties

• Compound Name: 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate
• PubChem CID: 59488213
• Molecular Formula: C20H39N3O5S8
• Molecular Weight: 658.08 g/mol
• Exact Mass: 657.07
• IUPAC Name: 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate
• SMILES: CSCC/N=C/S(=O)CCSCSCCSC(=O)NCCSCSCC/N=C/OOCCSCCO
• InChI: InChI=1S/C20H39N3O5S8/c1-29-7-2-22-17-36(26)15-14-34-19-33-12-13-35-20(25)23-4-9-32-18-31-8-3-21-16-28-27-6-11-30-10-5-24/h16-17,24H,2-15,18-19H2,1H3,(H,23,25)/b21-16+,22-17+
• InChIKey: KGQWWUAMUCYXEM-LPFJTETCSA-N
• XLogP: 4.12
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.08
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate?

The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate (CID 59488213) is 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate.

What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate?

The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate is CSCC/N=C/S(=O)CCSCSCCSC(=O)NCCSCSCC/N=C/OOCCSCCO.

What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate?

The InChIKey is KGQWWUAMUCYXEM-LPFJTETCSA-N. The full InChI is InChI=1S/C20H39N3O5S8/c1-29-7-2-22-17-36(26)15-14-34-19-33-12-13-35-20(25)23-4-9-32-18-31-8-3-21-16-28-27-6-11-30-10-5-24/h16-17,24H,2-15,18-19H2,1H3,(H,23,25)/b21-16+,22-17+.

What are the key properties of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate?

2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate has a molecular weight of 658.08 g/mol, XLogP of 4.12, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate is sourced from PubChem (CID 59488213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).