phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate

C16H15NOS — CID 69126845

IUPACphenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate
SMILESCS/C=C/C(=N\c1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H15NOS/c1-19-13-12-16(17-14-8-4-2-5-9-14)18-15-10-6-3-7-11-15/h2-13H,1H3/b13-12+,17-16+
InChIKeyVCSWLDCFSLFYMJ-CANNQBONSA-N
MW269.37 g/mol
LogP4.67
Rot. Bonds4

About phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate

phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate (PubChem CID 69126845) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate.

Molecular Properties

Compound Namephenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate
PubChem CID69126845
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Namephenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate
SMILESCS/C=C/C(=N\c1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H15NOS/c1-19-13-12-16(17-14-8-4-2-5-9-14)18-15-10-6-3-7-11-15/h2-13H,1H3/b13-12+,17-16+
InChIKeyVCSWLDCFSLFYMJ-CANNQBONSA-N
XLogP4.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate?
The IUPAC name of phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate (CID 69126845) is phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate.
What is the SMILES notation for phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate?
The canonical SMILES for phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate is CS/C=C/C(=N\c1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate?
The InChIKey is VCSWLDCFSLFYMJ-CANNQBONSA-N. The full InChI is InChI=1S/C16H15NOS/c1-19-13-12-16(17-14-8-4-2-5-9-14)18-15-10-6-3-7-11-15/h2-13H,1H3/b13-12+,17-16+.
What are the key properties of phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate?
phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate has a molecular weight of 269.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate is sourced from PubChem (CID 69126845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).