3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one

C13H14O5S — CID 12741895

IUPAC3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one
SMILESCOCCOCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14O5S/c1-17-6-7-18-8-10-9-19(15,16)12-5-3-2-4-11(12)13(10)14/h2-5,9H,6-8H2,1H3
InChIKeyJNMQWCXYVCSDIN-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.20
Rot. Bonds5

About 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one

3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one (PubChem CID 12741895) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one
PubChem CID12741895
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one
SMILESCOCCOCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14O5S/c1-17-6-7-18-8-10-9-19(15,16)12-5-3-2-4-11(12)13(10)14/h2-5,9H,6-8H2,1H3
InChIKeyJNMQWCXYVCSDIN-UHFFFAOYSA-N
XLogP1.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one 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 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one?
The IUPAC name of 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one (CID 12741895) is 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one is COCCOCC1=CS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one?
The InChIKey is JNMQWCXYVCSDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-17-6-7-18-8-10-9-19(15,16)12-5-3-2-4-11(12)13(10)14/h2-5,9H,6-8H2,1H3.
What are the key properties of 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one?
3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one has a molecular weight of 282.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 12741895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).