S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate

C11H22O3S — CID 89371282

IUPACS-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate
SMILESCCOCCC(C)(C)C(=O)SCCOC
InChIInChI=1S/C11H22O3S/c1-5-14-7-6-11(2,3)10(12)15-9-8-13-4/h5-9H2,1-4H3
InChIKeyPBJYSBOKOARGJP-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.35
Rot. Bonds8

About S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate

S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate (PubChem CID 89371282) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate
PubChem CID89371282
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC NameS-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate
SMILESCCOCCC(C)(C)C(=O)SCCOC
InChIInChI=1S/C11H22O3S/c1-5-14-7-6-11(2,3)10(12)15-9-8-13-4/h5-9H2,1-4H3
InChIKeyPBJYSBOKOARGJP-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate 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-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate?
The IUPAC name of S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate (CID 89371282) is S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate?
The canonical SMILES for S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate is CCOCCC(C)(C)C(=O)SCCOC.
What is the InChIKey of S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate?
The InChIKey is PBJYSBOKOARGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-5-14-7-6-11(2,3)10(12)15-9-8-13-4/h5-9H2,1-4H3.
What are the key properties of S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate?
S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate has a molecular weight of 234.36 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate is sourced from PubChem (CID 89371282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).