ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate

C15H17NOS2 — CID 21417986

IUPACethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate
SMILESCCO/C(=N\c1cccc2ccccc12)SSCC
InChIInChI=1S/C15H17NOS2/c1-3-17-15(19-18-4-2)16-14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3/b16-15+
InChIKeyURHXYDFJTVYKFK-FOCLMDBBSA-N
MW291.44 g/mol
LogP5.27
Rot. Bonds4

About ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate

ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate (PubChem CID 21417986) has the molecular formula C15H17NOS2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate.

Molecular Properties

Compound Nameethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate
PubChem CID21417986
Molecular FormulaC15H17NOS2
Molecular Weight291.44 g/mol
Exact Mass291.08
IUPAC Nameethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate
SMILESCCO/C(=N\c1cccc2ccccc12)SSCC
InChIInChI=1S/C15H17NOS2/c1-3-17-15(19-18-4-2)16-14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3/b16-15+
InChIKeyURHXYDFJTVYKFK-FOCLMDBBSA-N
XLogP5.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate?
The IUPAC name of ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate (CID 21417986) is ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate.
What is the SMILES notation for ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate?
The canonical SMILES for ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate is CCO/C(=N\c1cccc2ccccc12)SSCC.
What is the InChIKey of ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate?
The InChIKey is URHXYDFJTVYKFK-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H17NOS2/c1-3-17-15(19-18-4-2)16-14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3/b16-15+.
What are the key properties of ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate?
ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate has a molecular weight of 291.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(ethyldisulfanyl)-N-naphthalen-1-ylmethanimidate is sourced from PubChem (CID 21417986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).