2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid

C19H30O4SSi — CID 175984764

IUPAC2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
SMILESCC[Si](CC)(CC)OC1CCOC(Sc2ccc(C)cc2)(C(=O)O)C1
InChIInChI=1S/C19H30O4SSi/c1-5-25(6-2,7-3)23-16-12-13-22-19(14-16,18(20)21)24-17-10-8-15(4)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3,(H,20,21)
InChIKeyNAZUTIRHEHOLIT-UHFFFAOYSA-N
MW382.60 g/mol
LogP5.07
Rot. Bonds8

About 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid

2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid (PubChem CID 175984764) has the molecular formula C19H30O4SSi and a molecular weight of 382.60 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
PubChem CID175984764
Molecular FormulaC19H30O4SSi
Molecular Weight382.60 g/mol
Exact Mass382.16
IUPAC Name2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
SMILESCC[Si](CC)(CC)OC1CCOC(Sc2ccc(C)cc2)(C(=O)O)C1
InChIInChI=1S/C19H30O4SSi/c1-5-25(6-2,7-3)23-16-12-13-22-19(14-16,18(20)21)24-17-10-8-15(4)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3,(H,20,21)
InChIKeyNAZUTIRHEHOLIT-UHFFFAOYSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid 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-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid (CID 175984764) is 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid is CC[Si](CC)(CC)OC1CCOC(Sc2ccc(C)cc2)(C(=O)O)C1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid?
The InChIKey is NAZUTIRHEHOLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4SSi/c1-5-25(6-2,7-3)23-16-12-13-22-19(14-16,18(20)21)24-17-10-8-15(4)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid?
2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid has a molecular weight of 382.60 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid is sourced from PubChem (CID 175984764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).