sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

C9H16NNaO2S2 — CID 101335849

IUPACsodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCN(CC)C(=S)SC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C9H17NO2S2.Na/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;/h5-6H2,1-4H3,(H,11,12);/q;+1/p-1
InChIKeyUZWBIAMFBSLXMD-UHFFFAOYSA-M
MW257.36 g/mol
LogP-2.12
Rot. Bonds4

About sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (PubChem CID 101335849) has the molecular formula C9H16NNaO2S2 and a molecular weight of 257.36 g/mol. Its IUPAC name is sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
PubChem CID101335849
Molecular FormulaC9H16NNaO2S2
Molecular Weight257.36 g/mol
Exact Mass257.05
IUPAC Namesodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCN(CC)C(=S)SC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C9H17NO2S2.Na/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;/h5-6H2,1-4H3,(H,11,12);/q;+1/p-1
InChIKeyUZWBIAMFBSLXMD-UHFFFAOYSA-M
XLogP-2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The IUPAC name of sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (CID 101335849) is sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The canonical SMILES for sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is CCN(CC)C(=S)SC(C)(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The InChIKey is UZWBIAMFBSLXMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO2S2.Na/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;/h5-6H2,1-4H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate has a molecular weight of 257.36 g/mol, XLogP of -2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 101335849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).