N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide

C13H13NOS — CID 86253276

IUPACN-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide
SMILESCSc1ccc2ccccc2c1C=[N+](C)[O-]
InChIInChI=1S/C13H13NOS/c1-14(15)9-12-11-6-4-3-5-10(11)7-8-13(12)16-2/h3-9H,1-2H3
InChIKeyOENKCIRDMSTXKA-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.12
Rot. Bonds2

About N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide

N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide (PubChem CID 86253276) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide.

Molecular Properties

Compound NameN-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide
PubChem CID86253276
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC NameN-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide
SMILESCSc1ccc2ccccc2c1C=[N+](C)[O-]
InChIInChI=1S/C13H13NOS/c1-14(15)9-12-11-6-4-3-5-10(11)7-8-13(12)16-2/h3-9H,1-2H3
InChIKeyOENKCIRDMSTXKA-UHFFFAOYSA-N
XLogP3.12
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide?
The IUPAC name of N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide (CID 86253276) is N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide.
What is the SMILES notation for N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide?
The canonical SMILES for N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide is CSc1ccc2ccccc2c1C=[N+](C)[O-].
What is the InChIKey of N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide?
The InChIKey is OENKCIRDMSTXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-14(15)9-12-11-6-4-3-5-10(11)7-8-13(12)16-2/h3-9H,1-2H3.
What are the key properties of N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide?
N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide has a molecular weight of 231.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide is sourced from PubChem (CID 86253276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).