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

C10H20O3S — CID 89371208

IUPACS-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate
SMILESCOCCSC(=O)C(C)(C)CCOC
InChIInChI=1S/C10H20O3S/c1-10(2,5-6-12-3)9(11)14-8-7-13-4/h5-8H2,1-4H3
InChIKeyGJQYLEAYRHLWBH-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.96
Rot. Bonds7

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

S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate (PubChem CID 89371208) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate
PubChem CID89371208
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC NameS-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate
SMILESCOCCSC(=O)C(C)(C)CCOC
InChIInChI=1S/C10H20O3S/c1-10(2,5-6-12-3)9(11)14-8-7-13-4/h5-8H2,1-4H3
InChIKeyGJQYLEAYRHLWBH-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.96
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'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate?
The IUPAC name of S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate (CID 89371208) is S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate?
The canonical SMILES for S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate is COCCSC(=O)C(C)(C)CCOC.
What is the InChIKey of S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate?
The InChIKey is GJQYLEAYRHLWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-10(2,5-6-12-3)9(11)14-8-7-13-4/h5-8H2,1-4H3.
What are the key properties of S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate?
S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate has a molecular weight of 220.33 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate is sourced from PubChem (CID 89371208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).