S-(2-methoxyethyl) 2,2-dimethylpropanethioate

C8H16O2S — CID 20662297

IUPACS-(2-methoxyethyl) 2,2-dimethylpropanethioate
SMILESCOCCSC(=O)C(C)(C)C
InChIInChI=1S/C8H16O2S/c1-8(2,3)7(9)11-6-5-10-4/h5-6H2,1-4H3
InChIKeyGBHOZPQKZAUXEY-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.94
Rot. Bonds3

About S-(2-methoxyethyl) 2,2-dimethylpropanethioate

S-(2-methoxyethyl) 2,2-dimethylpropanethioate (PubChem CID 20662297) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2,2-dimethylpropanethioate
PubChem CID20662297
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC NameS-(2-methoxyethyl) 2,2-dimethylpropanethioate
SMILESCOCCSC(=O)C(C)(C)C
InChIInChI=1S/C8H16O2S/c1-8(2,3)7(9)11-6-5-10-4/h5-6H2,1-4H3
InChIKeyGBHOZPQKZAUXEY-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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) 2,2-dimethylpropanethioate?
The IUPAC name of S-(2-methoxyethyl) 2,2-dimethylpropanethioate (CID 20662297) is S-(2-methoxyethyl) 2,2-dimethylpropanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2,2-dimethylpropanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2,2-dimethylpropanethioate is COCCSC(=O)C(C)(C)C.
What is the InChIKey of S-(2-methoxyethyl) 2,2-dimethylpropanethioate?
The InChIKey is GBHOZPQKZAUXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-8(2,3)7(9)11-6-5-10-4/h5-6H2,1-4H3.
What are the key properties of S-(2-methoxyethyl) 2,2-dimethylpropanethioate?
S-(2-methoxyethyl) 2,2-dimethylpropanethioate has a molecular weight of 176.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 2,2-dimethylpropanethioate is sourced from PubChem (CID 20662297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).