sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate

C9H18NNaO2S2 — CID 102572468

IUPACsodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate
SMILESCCOCCOCCN(CC)C(=S)[S-].[Na+]
InChIInChI=1S/C9H19NO2S2.Na/c1-3-10(9(13)14)5-6-12-8-7-11-4-2;/h3-8H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyQVEIYSAJJHSLNE-UHFFFAOYSA-M
MW259.37 g/mol
LogP-1.80
Rot. Bonds8

About sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate

sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate (PubChem CID 102572468) has the molecular formula C9H18NNaO2S2 and a molecular weight of 259.37 g/mol. Its IUPAC name is sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate.

Molecular Properties

Compound Namesodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate
PubChem CID102572468
Molecular FormulaC9H18NNaO2S2
Molecular Weight259.37 g/mol
Exact Mass259.07
IUPAC Namesodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate
SMILESCCOCCOCCN(CC)C(=S)[S-].[Na+]
InChIInChI=1S/C9H19NO2S2.Na/c1-3-10(9(13)14)5-6-12-8-7-11-4-2;/h3-8H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyQVEIYSAJJHSLNE-UHFFFAOYSA-M
XLogP-1.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate?
The IUPAC name of sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate (CID 102572468) is sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate.
What is the SMILES notation for sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate?
The canonical SMILES for sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate is CCOCCOCCN(CC)C(=S)[S-].[Na+].
What is the InChIKey of sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate?
The InChIKey is QVEIYSAJJHSLNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO2S2.Na/c1-3-10(9(13)14)5-6-12-8-7-11-4-2;/h3-8H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate?
sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate has a molecular weight of 259.37 g/mol, XLogP of -1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[2-(2-ethoxyethoxy)ethyl]-N-ethylcarbamodithioate is sourced from PubChem (CID 102572468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).