2-(methylamino)ethanedithioic acid

C₃H₇NS₂ — CID 141088793

About 2-(methylamino)ethanedithioic acid

2-(methylamino)ethanedithioic acid (PubChem CID 141088793) has the molecular formula C₃H₇NS₂ and a molecular weight of 121.23 g/mol. Its IUPAC name is 2-(methylamino)ethanedithioic acid.

Molecular Properties

• Compound Name: 2-(methylamino)ethanedithioic acid
• PubChem CID: 141088793
• Molecular Formula: C₃H₇NS₂
• Molecular Weight: 121.23 g/mol
• Exact Mass: 121.00
• IUPAC Name: 2-(methylamino)ethanedithioic acid
• SMILES: CNCC(=S)S
• InChI: InChI=1S/C3H7NS2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
• InChIKey: PGLATZXBDCPWQD-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 12.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 6
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	121.23
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethanedithioic acid?

The IUPAC name of 2-(methylamino)ethanedithioic acid (CID 141088793) is 2-(methylamino)ethanedithioic acid.

What is the SMILES notation for 2-(methylamino)ethanedithioic acid?

The canonical SMILES for 2-(methylamino)ethanedithioic acid is CNCC(=S)S.

What is the InChIKey of 2-(methylamino)ethanedithioic acid?

The InChIKey is PGLATZXBDCPWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NS2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6).

What are the key properties of 2-(methylamino)ethanedithioic acid?

2-(methylamino)ethanedithioic acid has a molecular weight of 121.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)ethanedithioic acid is sourced from PubChem (CID 141088793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141088793 — identifiers, structure, computed properties (public domain)

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