N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine

C12H15NO2S — CID 5236211

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine
SMILESCC1(/N=C/c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO2S/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3/b13-9+
InChIKeyHERAGWBHSWNJPZ-UKTHLTGXSA-N
MW237.32 g/mol
LogP1.68
Rot. Bonds2

About N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine

N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine (PubChem CID 5236211) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine
PubChem CID5236211
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine
SMILESCC1(/N=C/c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO2S/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3/b13-9+
InChIKeyHERAGWBHSWNJPZ-UKTHLTGXSA-N
XLogP1.68
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine (CID 5236211) is N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine is CC1(/N=C/c2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine?
The InChIKey is HERAGWBHSWNJPZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3/b13-9+.
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine?
N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine has a molecular weight of 237.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylmethanimine is sourced from PubChem (CID 5236211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).