S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate

C8H16O2S — CID 88981279

IUPACS-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate
SMILESCC(=O)SCCOC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-7(9)11-6-5-10-8(2,3)4/h5-6H2,1-4H3
InChIKeySAANUELPZFRMAY-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds3

About S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate

S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate (PubChem CID 88981279) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate
PubChem CID88981279
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC NameS-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate
SMILESCC(=O)SCCOC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-7(9)11-6-5-10-8(2,3)4/h5-6H2,1-4H3
InChIKeySAANUELPZFRMAY-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate (CID 88981279) is S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate is CC(=O)SCCOC(C)(C)C.
What is the InChIKey of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate?
The InChIKey is SAANUELPZFRMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(9)11-6-5-10-8(2,3)4/h5-6H2,1-4H3.
What are the key properties of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate?
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate has a molecular weight of 176.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate is sourced from PubChem (CID 88981279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).