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

C7H13NO2S — CID 18801473

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine
SMILESC/C=N/C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c1-3-8-7(2)4-5-11(9,10)6-7/h3H,4-6H2,1-2H3/b8-3+
InChIKeyQTFLBBDFUMTLJD-FPYGCLRLSA-N
MW175.25 g/mol
LogP0.65
Rot. Bonds1

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

N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine (PubChem CID 18801473) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine
PubChem CID18801473
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine
SMILESC/C=N/C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c1-3-8-7(2)4-5-11(9,10)6-7/h3H,4-6H2,1-2H3/b8-3+
InChIKeyQTFLBBDFUMTLJD-FPYGCLRLSA-N
XLogP0.65
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.65
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)ethanimine?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine (CID 18801473) is N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine is C/C=N/C1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine?
The InChIKey is QTFLBBDFUMTLJD-FPYGCLRLSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-3-8-7(2)4-5-11(9,10)6-7/h3H,4-6H2,1-2H3/b8-3+.
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine?
N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine has a molecular weight of 175.25 g/mol, XLogP of 0.65, 1 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)ethanimine is sourced from PubChem (CID 18801473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).