hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate

C19H37N3O5S9 — CID 59488304

IUPAChydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
SMILESCC/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCSCO
InChIInChI=1S/C19H37N3O5S9/c1-2-20-12-36(25)10-9-31-18-34-17-30-7-8-35-19(24)22-4-6-29-16-33-15-28-5-3-21-11-26-27-14-32-13-23/h11-12,23H,2-10,13-18H2,1H3,(H,22,24)/b20-12+,21-11+
InChIKeySBFZVWORWYCKMY-OMTKTPHQSA-N
MW676.12 g/mol
LogP5.07
Rot. Bonds27

About hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate

hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate (PubChem CID 59488304) has the molecular formula C19H37N3O5S9 and a molecular weight of 676.12 g/mol. Its IUPAC name is hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate.

Molecular Properties

Compound Namehydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
PubChem CID59488304
Molecular FormulaC19H37N3O5S9
Molecular Weight676.12 g/mol
Exact Mass675.02
IUPAC Namehydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
SMILESCC/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCSCO
InChIInChI=1S/C19H37N3O5S9/c1-2-20-12-36(25)10-9-31-18-34-17-30-7-8-35-19(24)22-4-6-29-16-33-15-28-5-3-21-11-26-27-14-32-13-23/h11-12,23H,2-10,13-18H2,1H3,(H,22,24)/b20-12+,21-11+
InChIKeySBFZVWORWYCKMY-OMTKTPHQSA-N
XLogP5.07
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.12
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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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Related Compounds

2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
CID 59488254
2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
CID 58671210
2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(2-methylsulfanylethyliminomethylsulfinyl)ethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate
CID 59488213
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate
CID 58670675
2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-(ethylsulfanylmethylsulfanyl)ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanyl]ethyl]methanimidate
CID 58670811
hydroxymethylsulfanylmethoxy (1Z)-N-[[[(Z)-methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 58671266
hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488131
2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxymethylideneamino)ethylsulfanyl]ethylcarbamoyloxy]ethylsulfanyl]ethoxy N-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)ethylsulfanyl]ethyl]methanimidate
CID 58670562
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate
CID 58671157
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58671074
S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate
CID 59488518
2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671389

Frequently Asked Questions

What is the IUPAC name of hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The IUPAC name of hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate (CID 59488304) is hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate.
What is the SMILES notation for hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The canonical SMILES for hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate is CC/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCSCO.
What is the InChIKey of hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The InChIKey is SBFZVWORWYCKMY-OMTKTPHQSA-N. The full InChI is InChI=1S/C19H37N3O5S9/c1-2-20-12-36(25)10-9-31-18-34-17-30-7-8-35-19(24)22-4-6-29-16-33-15-28-5-3-21-11-26-27-14-32-13-23/h11-12,23H,2-10,13-18H2,1H3,(H,22,24)/b20-12+,21-11+.
What are the key properties of hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?
hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate has a molecular weight of 676.12 g/mol, XLogP of 5.07, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate is sourced from PubChem (CID 59488304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).