S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate

C16H16O3S — CID 797378

IUPACS-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate
SMILESCOc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O3S/c1-12-3-9-15(10-4-12)20-16(17)11-19-14-7-5-13(18-2)6-8-14/h3-10H,11H2,1-2H3
InChIKeyQTCZVBPJWUHMRY-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.70
Rot. Bonds5

About S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate

S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate (PubChem CID 797378) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate
PubChem CID797378
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC NameS-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate
SMILESCOc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O3S/c1-12-3-9-15(10-4-12)20-16(17)11-19-14-7-5-13(18-2)6-8-14/h3-10H,11H2,1-2H3
InChIKeyQTCZVBPJWUHMRY-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate 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 S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate (CID 797378) is S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate is COc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate?
The InChIKey is QTCZVBPJWUHMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-12-3-9-15(10-4-12)20-16(17)11-19-14-7-5-13(18-2)6-8-14/h3-10H,11H2,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate?
S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate has a molecular weight of 288.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-(4-methoxyphenoxy)ethanethioate is sourced from PubChem (CID 797378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).