2-(1,1-dioxothian-4-ylidene)-N-methylethanamine

C8H15NO2S — CID 115017923

IUPAC2-(1,1-dioxothian-4-ylidene)-N-methylethanamine
SMILESCNCC=C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S/c1-9-5-2-8-3-6-12(10,11)7-4-8/h2,9H,3-7H2,1H3
InChIKeyPIHBUXJNKMXQAD-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.34
Rot. Bonds2

About 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine

2-(1,1-dioxothian-4-ylidene)-N-methylethanamine (PubChem CID 115017923) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-ylidene)-N-methylethanamine
PubChem CID115017923
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-(1,1-dioxothian-4-ylidene)-N-methylethanamine
SMILESCNCC=C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S/c1-9-5-2-8-3-6-12(10,11)7-4-8/h2,9H,3-7H2,1H3
InChIKeyPIHBUXJNKMXQAD-UHFFFAOYSA-N
XLogP0.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine 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 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine?
The IUPAC name of 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine (CID 115017923) is 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine.
What is the SMILES notation for 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine?
The canonical SMILES for 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine is CNCC=C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine?
The InChIKey is PIHBUXJNKMXQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-9-5-2-8-3-6-12(10,11)7-4-8/h2,9H,3-7H2,1H3.
What are the key properties of 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine?
2-(1,1-dioxothian-4-ylidene)-N-methylethanamine has a molecular weight of 189.28 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-ylidene)-N-methylethanamine is sourced from PubChem (CID 115017923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).