2-(methylamino)ethanedithioic acid

C3H7NS2 — CID 141088793

IUPAC2-(methylamino)ethanedithioic acid
SMILESCNCC(=S)S
InChIInChI=1S/C3H7NS2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
InChIKeyPGLATZXBDCPWQD-UHFFFAOYSA-N
MW121.23 g/mol
LogP0.46
Rot. Bonds2

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 Name2-(methylamino)ethanedithioic acid
PubChem CID141088793
Molecular FormulaC3H7NS2
Molecular Weight121.23 g/mol
Exact Mass121.00
IUPAC Name2-(methylamino)ethanedithioic acid
SMILESCNCC(=S)S
InChIInChI=1S/C3H7NS2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
InChIKeyPGLATZXBDCPWQD-UHFFFAOYSA-N
XLogP0.46
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).