N-methyl-1,1-dioxothiolan-2-imine

C5H9NO2S — CID 175891215

IUPACN-methyl-1,1-dioxothiolan-2-imine
SMILESC/N=C1\CCCS1(=O)=O
InChIInChI=1S/C5H9NO2S/c1-6-5-3-2-4-9(5,7)8/h2-4H2,1H3/b6-5+
InChIKeyWPNAMXAVFWQFLO-AATRIKPKSA-N
MW147.20 g/mol
LogP0.22
Rot. Bonds

About N-methyl-1,1-dioxothiolan-2-imine

N-methyl-1,1-dioxothiolan-2-imine (PubChem CID 175891215) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is N-methyl-1,1-dioxothiolan-2-imine.

Molecular Properties

Compound NameN-methyl-1,1-dioxothiolan-2-imine
PubChem CID175891215
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC NameN-methyl-1,1-dioxothiolan-2-imine
SMILESC/N=C1\CCCS1(=O)=O
InChIInChI=1S/C5H9NO2S/c1-6-5-3-2-4-9(5,7)8/h2-4H2,1H3/b6-5+
InChIKeyWPNAMXAVFWQFLO-AATRIKPKSA-N
XLogP0.22
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methyl-1,1-dioxothiolan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxothiolan-2-imine?
The IUPAC name of N-methyl-1,1-dioxothiolan-2-imine (CID 175891215) is N-methyl-1,1-dioxothiolan-2-imine.
What is the SMILES notation for N-methyl-1,1-dioxothiolan-2-imine?
The canonical SMILES for N-methyl-1,1-dioxothiolan-2-imine is C/N=C1\CCCS1(=O)=O.
What is the InChIKey of N-methyl-1,1-dioxothiolan-2-imine?
The InChIKey is WPNAMXAVFWQFLO-AATRIKPKSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-6-5-3-2-4-9(5,7)8/h2-4H2,1H3/b6-5+.
What are the key properties of N-methyl-1,1-dioxothiolan-2-imine?
N-methyl-1,1-dioxothiolan-2-imine has a molecular weight of 147.20 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxothiolan-2-imine is sourced from PubChem (CID 175891215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).