1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide

C17H14N2OS — CID 155807711

IUPAC1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide
SMILESCSc1nc2ccccc2cc1/C=[N+](\[O-])c1ccccc1
InChIInChI=1S/C17H14N2OS/c1-21-17-14(11-13-7-5-6-10-16(13)18-17)12-19(20)15-8-3-2-4-9-15/h2-12H,1H3/b19-12-
InChIKeyDGGJOOUSZWRXIA-UNOMPAQXSA-N
MW294.38 g/mol
LogP4.22
Rot. Bonds3

About 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide

1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide (PubChem CID 155807711) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide.

Molecular Properties

Compound Name1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide
PubChem CID155807711
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide
SMILESCSc1nc2ccccc2cc1/C=[N+](\[O-])c1ccccc1
InChIInChI=1S/C17H14N2OS/c1-21-17-14(11-13-7-5-6-10-16(13)18-17)12-19(20)15-8-3-2-4-9-15/h2-12H,1H3/b19-12-
InChIKeyDGGJOOUSZWRXIA-UNOMPAQXSA-N
XLogP4.22
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide?
The IUPAC name of 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide (CID 155807711) is 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide.
What is the SMILES notation for 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide?
The canonical SMILES for 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide is CSc1nc2ccccc2cc1/C=[N+](\[O-])c1ccccc1.
What is the InChIKey of 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide?
The InChIKey is DGGJOOUSZWRXIA-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-21-17-14(11-13-7-5-6-10-16(13)18-17)12-19(20)15-8-3-2-4-9-15/h2-12H,1H3/b19-12-.
What are the key properties of 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide?
1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide has a molecular weight of 294.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylquinolin-3-yl)-N-phenylmethanimine oxide is sourced from PubChem (CID 155807711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).