N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide

C9H11NOS — CID 5466975

IUPACN-methyl-1-methylsulfanyl-1-phenylmethanimine oxide
SMILESCS/C(c1ccccc1)=[N+](/C)[O-]
InChIInChI=1S/C9H11NOS/c1-10(11)9(12-2)8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-
InChIKeyGWZKIUIANMYICW-KTKRTIGZSA-N
MW181.26 g/mol
LogP1.94
Rot. Bonds1

About N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide

N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide (PubChem CID 5466975) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-methyl-1-methylsulfanyl-1-phenylmethanimine oxide
PubChem CID5466975
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameN-methyl-1-methylsulfanyl-1-phenylmethanimine oxide
SMILESCS/C(c1ccccc1)=[N+](/C)[O-]
InChIInChI=1S/C9H11NOS/c1-10(11)9(12-2)8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-
InChIKeyGWZKIUIANMYICW-KTKRTIGZSA-N
XLogP1.94
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-methylsulfanyl-1-phenylmethanimine oxide?
The IUPAC name of N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide (CID 5466975) is N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide.
What is the SMILES notation for N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide?
The canonical SMILES for N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide is CS/C(c1ccccc1)=[N+](/C)[O-].
What is the InChIKey of N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide?
The InChIKey is GWZKIUIANMYICW-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H11NOS/c1-10(11)9(12-2)8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-.
What are the key properties of N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide?
N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide has a molecular weight of 181.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide is sourced from PubChem (CID 5466975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).