sodium 2-(methylamino)-2-oxoethanethiolate

C3H6NNaOS — CID 134896571

IUPACsodium 2-(methylamino)-2-oxoethanethiolate
SMILESCNC(=O)C[S-].[Na+]
InChIInChI=1S/C3H7NOS.Na/c1-4-3(5)2-6;/h6H,2H2,1H3,(H,4,5);/q;+1/p-1
InChIKeyBGCPVOKOIIRGNC-UHFFFAOYSA-M
MW127.14 g/mol
LogP-3.72
Rot. Bonds1

About sodium 2-(methylamino)-2-oxoethanethiolate

sodium 2-(methylamino)-2-oxoethanethiolate (PubChem CID 134896571) has the molecular formula C3H6NNaOS and a molecular weight of 127.14 g/mol. Its IUPAC name is sodium 2-(methylamino)-2-oxoethanethiolate.

Molecular Properties

Compound Namesodium 2-(methylamino)-2-oxoethanethiolate
PubChem CID134896571
Molecular FormulaC3H6NNaOS
Molecular Weight127.14 g/mol
Exact Mass127.01
IUPAC Namesodium 2-(methylamino)-2-oxoethanethiolate
SMILESCNC(=O)C[S-].[Na+]
InChIInChI=1S/C3H7NOS.Na/c1-4-3(5)2-6;/h6H,2H2,1H3,(H,4,5);/q;+1/p-1
InChIKeyBGCPVOKOIIRGNC-UHFFFAOYSA-M
XLogP-3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-3.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(methylamino)-2-oxoethanethiolate?
The IUPAC name of sodium 2-(methylamino)-2-oxoethanethiolate (CID 134896571) is sodium 2-(methylamino)-2-oxoethanethiolate.
What is the SMILES notation for sodium 2-(methylamino)-2-oxoethanethiolate?
The canonical SMILES for sodium 2-(methylamino)-2-oxoethanethiolate is CNC(=O)C[S-].[Na+].
What is the InChIKey of sodium 2-(methylamino)-2-oxoethanethiolate?
The InChIKey is BGCPVOKOIIRGNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NOS.Na/c1-4-3(5)2-6;/h6H,2H2,1H3,(H,4,5);/q;+1/p-1.
What are the key properties of sodium 2-(methylamino)-2-oxoethanethiolate?
sodium 2-(methylamino)-2-oxoethanethiolate has a molecular weight of 127.14 g/mol, XLogP of -3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(methylamino)-2-oxoethanethiolate is sourced from PubChem (CID 134896571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).