1-(2-methylpropoxy)ethyl ethanedithioate

C8H16OS2 — CID 102229786

IUPAC1-(2-methylpropoxy)ethyl ethanedithioate
SMILESCC(=S)SC(C)OCC(C)C
InChIInChI=1S/C8H16OS2/c1-6(2)5-9-7(3)11-8(4)10/h6-7H,5H2,1-4H3
InChIKeyQMOKZLOPXJHQAW-UHFFFAOYSA-N
MW192.35 g/mol
LogP3.09
Rot. Bonds4

About 1-(2-methylpropoxy)ethyl ethanedithioate

1-(2-methylpropoxy)ethyl ethanedithioate (PubChem CID 102229786) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 1-(2-methylpropoxy)ethyl ethanedithioate.

Molecular Properties

Compound Name1-(2-methylpropoxy)ethyl ethanedithioate
PubChem CID102229786
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name1-(2-methylpropoxy)ethyl ethanedithioate
SMILESCC(=S)SC(C)OCC(C)C
InChIInChI=1S/C8H16OS2/c1-6(2)5-9-7(3)11-8(4)10/h6-7H,5H2,1-4H3
InChIKeyQMOKZLOPXJHQAW-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)ethyl ethanedithioate?
The IUPAC name of 1-(2-methylpropoxy)ethyl ethanedithioate (CID 102229786) is 1-(2-methylpropoxy)ethyl ethanedithioate.
What is the SMILES notation for 1-(2-methylpropoxy)ethyl ethanedithioate?
The canonical SMILES for 1-(2-methylpropoxy)ethyl ethanedithioate is CC(=S)SC(C)OCC(C)C.
What is the InChIKey of 1-(2-methylpropoxy)ethyl ethanedithioate?
The InChIKey is QMOKZLOPXJHQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-6(2)5-9-7(3)11-8(4)10/h6-7H,5H2,1-4H3.
What are the key properties of 1-(2-methylpropoxy)ethyl ethanedithioate?
1-(2-methylpropoxy)ethyl ethanedithioate has a molecular weight of 192.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)ethyl ethanedithioate is sourced from PubChem (CID 102229786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).