(1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate

C13H15N3O2S — CID 53293965

IUPAC(1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSCc2ccccc2)on1
InChIInChI=1S/C13H15N3O2S/c1-2-16-8-13(18-15-16)14-12(17)10-19-9-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3
InChIKeyXWVYECRSZHAXSV-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.31
Rot. Bonds6

About (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53293965) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53293965
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSCc2ccccc2)on1
InChIInChI=1S/C13H15N3O2S/c1-2-16-8-13(18-15-16)14-12(17)10-19-9-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3
InChIKeyXWVYECRSZHAXSV-UHFFFAOYSA-N
XLogP1.31
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53277302
(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
CID 53294668
(1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294652
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 72583120
N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate
CID 173297384
2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103068224
(E)-2-(benzylsulfanylmethyl)but-2-enenitrile
CID 10512362
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate
CID 53294440
3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium
CID 10992906
2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
CID 4167092
(1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295288

Frequently Asked Questions

What is the IUPAC name of (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate (CID 53293965) is (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate is CC[n+]1cc(/N=C(/[O-])CSCc2ccccc2)on1.
What is the InChIKey of (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is XWVYECRSZHAXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-16-8-13(18-15-16)14-12(17)10-19-9-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3.
What are the key properties of (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 277.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53293965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).