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

C16H32N2O4S6 — CID 58670811

IUPAC2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate
SMILESCCSCSCCSC(=O)NCCSCSCC/N=C/OOCCSCCO
InChIInChI=1S/C16H32N2O4S6/c1-2-23-14-27-11-12-28-16(20)18-4-8-26-15-25-7-3-17-13-22-21-6-10-24-9-5-19/h13,19H,2-12,14-15H2,1H3,(H,18,20)/b17-13+
InChIKeyPQAOYRCWNZXHHC-GHRIWEEISA-N
MW508.84 g/mol
LogP4.00
Rot. Bonds21

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

2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate (PubChem CID 58670811) has the molecular formula C16H32N2O4S6 and a molecular weight of 508.84 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate
PubChem CID58670811
Molecular FormulaC16H32N2O4S6
Molecular Weight508.84 g/mol
Exact Mass508.07
IUPAC Name2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate
SMILESCCSCSCCSC(=O)NCCSCSCC/N=C/OOCCSCCO
InChIInChI=1S/C16H32N2O4S6/c1-2-23-14-27-11-12-28-16(20)18-4-8-26-15-25-7-3-17-13-22-21-6-10-24-9-5-19/h13,19H,2-12,14-15H2,1H3,(H,18,20)/b17-13+
InChIKeyPQAOYRCWNZXHHC-GHRIWEEISA-N
XLogP4.00
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate (CID 58670811) is 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate is CCSCSCCSC(=O)NCCSCSCC/N=C/OOCCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The InChIKey is PQAOYRCWNZXHHC-GHRIWEEISA-N. The full InChI is InChI=1S/C16H32N2O4S6/c1-2-23-14-27-11-12-28-16(20)18-4-8-26-15-25-7-3-17-13-22-21-6-10-24-9-5-19/h13,19H,2-12,14-15H2,1H3,(H,18,20)/b17-13+.
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate?
2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate has a molecular weight of 508.84 g/mol, XLogP of 4.00, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate is sourced from PubChem (CID 58670811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).