4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane

C15H22O3S — CID 113384587

IUPAC4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane
SMILESCOC(OC)c1ccc(SCC2CCOCC2)cc1
InChIInChI=1S/C15H22O3S/c1-16-15(17-2)13-3-5-14(6-4-13)19-11-12-7-9-18-10-8-12/h3-6,12,15H,7-11H2,1-2H3
InChIKeyOYCDYBRHAVNJCM-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.50
Rot. Bonds6

About 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane

4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane (PubChem CID 113384587) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane.

Molecular Properties

Compound Name4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane
PubChem CID113384587
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane
SMILESCOC(OC)c1ccc(SCC2CCOCC2)cc1
InChIInChI=1S/C15H22O3S/c1-16-15(17-2)13-3-5-14(6-4-13)19-11-12-7-9-18-10-8-12/h3-6,12,15H,7-11H2,1-2H3
InChIKeyOYCDYBRHAVNJCM-UHFFFAOYSA-N
XLogP3.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane 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 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane?
The IUPAC name of 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane (CID 113384587) is 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane.
What is the SMILES notation for 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane?
The canonical SMILES for 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane is COC(OC)c1ccc(SCC2CCOCC2)cc1.
What is the InChIKey of 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane?
The InChIKey is OYCDYBRHAVNJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-16-15(17-2)13-3-5-14(6-4-13)19-11-12-7-9-18-10-8-12/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane?
4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane has a molecular weight of 282.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane is sourced from PubChem (CID 113384587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).