2-methylpropoxymethanedithioate;tetraethylazanium

C13H29NOS2 — CID 138975035

IUPAC2-methylpropoxymethanedithioate;tetraethylazanium
SMILESCC(C)COC(=S)[S-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C5H10OS2/c1-5-9(6-2,7-3)8-4;1-4(2)3-6-5(7)8/h5-8H2,1-4H3;4H,3H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyPRSKOOVLAUSYKS-UHFFFAOYSA-M
MW279.51 g/mol
LogP3.37
Rot. Bonds6

About 2-methylpropoxymethanedithioate;tetraethylazanium

2-methylpropoxymethanedithioate;tetraethylazanium (PubChem CID 138975035) has the molecular formula C13H29NOS2 and a molecular weight of 279.51 g/mol. Its IUPAC name is 2-methylpropoxymethanedithioate;tetraethylazanium.

Molecular Properties

Compound Name2-methylpropoxymethanedithioate;tetraethylazanium
PubChem CID138975035
Molecular FormulaC13H29NOS2
Molecular Weight279.51 g/mol
Exact Mass279.17
IUPAC Name2-methylpropoxymethanedithioate;tetraethylazanium
SMILESCC(C)COC(=S)[S-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C5H10OS2/c1-5-9(6-2,7-3)8-4;1-4(2)3-6-5(7)8/h5-8H2,1-4H3;4H,3H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyPRSKOOVLAUSYKS-UHFFFAOYSA-M
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxymethanedithioate;tetraethylazanium?
The IUPAC name of 2-methylpropoxymethanedithioate;tetraethylazanium (CID 138975035) is 2-methylpropoxymethanedithioate;tetraethylazanium.
What is the SMILES notation for 2-methylpropoxymethanedithioate;tetraethylazanium?
The canonical SMILES for 2-methylpropoxymethanedithioate;tetraethylazanium is CC(C)COC(=S)[S-].CC[N+](CC)(CC)CC.
What is the InChIKey of 2-methylpropoxymethanedithioate;tetraethylazanium?
The InChIKey is PRSKOOVLAUSYKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C5H10OS2/c1-5-9(6-2,7-3)8-4;1-4(2)3-6-5(7)8/h5-8H2,1-4H3;4H,3H2,1-2H3,(H,7,8)/q+1;/p-1.
What are the key properties of 2-methylpropoxymethanedithioate;tetraethylazanium?
2-methylpropoxymethanedithioate;tetraethylazanium has a molecular weight of 279.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxymethanedithioate;tetraethylazanium is sourced from PubChem (CID 138975035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).