sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate

C6H10NNaO3S — CID 155530848

IUPACsodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate
SMILESCCOC(=O)CN(C)C(=O)[S-].[Na+]
InChIInChI=1S/C6H11NO3S.Na/c1-3-10-5(8)4-7(2)6(9)11;/h3-4H2,1-2H3,(H,9,11);/q;+1/p-1
InChIKeyREUXDXOFXVYWHT-UHFFFAOYSA-M
MW199.21 g/mol
LogP-2.85
Rot. Bonds3

About sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate

sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate (PubChem CID 155530848) has the molecular formula C6H10NNaO3S and a molecular weight of 199.21 g/mol. Its IUPAC name is sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate.

Molecular Properties

Compound Namesodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate
PubChem CID155530848
Molecular FormulaC6H10NNaO3S
Molecular Weight199.21 g/mol
Exact Mass199.03
IUPAC Namesodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate
SMILESCCOC(=O)CN(C)C(=O)[S-].[Na+]
InChIInChI=1S/C6H11NO3S.Na/c1-3-10-5(8)4-7(2)6(9)11;/h3-4H2,1-2H3,(H,9,11);/q;+1/p-1
InChIKeyREUXDXOFXVYWHT-UHFFFAOYSA-M
XLogP-2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-2.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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-ethoxy-2-oxoethyl)-N-methylcarbamothioate?
The IUPAC name of sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate (CID 155530848) is sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate.
What is the SMILES notation for sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate?
The canonical SMILES for sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate is CCOC(=O)CN(C)C(=O)[S-].[Na+].
What is the InChIKey of sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate?
The InChIKey is REUXDXOFXVYWHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO3S.Na/c1-3-10-5(8)4-7(2)6(9)11;/h3-4H2,1-2H3,(H,9,11);/q;+1/p-1.
What are the key properties of sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate?
sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate has a molecular weight of 199.21 g/mol, XLogP of -2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-ethoxy-2-oxoethyl)-N-methylcarbamothioate is sourced from PubChem (CID 155530848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).