1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid

C5H13N3O6S4 — CID 173039590

IUPAC1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid
SMILESCC(SN=C(N)NSCCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H13N3O6S4/c1-4(18(12,13)14)16-8-5(6)7-15-2-3-17(9,10)11/h4H,2-3H2,1H3,(H3,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyUBYGWASSVGXSFI-UHFFFAOYSA-N
MW339.44 g/mol
LogP-0.69
Rot. Bonds7

About 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid

1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid (PubChem CID 173039590) has the molecular formula C5H13N3O6S4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid
PubChem CID173039590
Molecular FormulaC5H13N3O6S4
Molecular Weight339.44 g/mol
Exact Mass338.97
IUPAC Name1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid
SMILESCC(SN=C(N)NSCCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H13N3O6S4/c1-4(18(12,13)14)16-8-5(6)7-15-2-3-17(9,10)11/h4H,2-3H2,1H3,(H3,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyUBYGWASSVGXSFI-UHFFFAOYSA-N
XLogP-0.69
TPSA159.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid?
The IUPAC name of 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid (CID 173039590) is 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid.
What is the SMILES notation for 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid?
The canonical SMILES for 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid is CC(SN=C(N)NSCCS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid?
The InChIKey is UBYGWASSVGXSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O6S4/c1-4(18(12,13)14)16-8-5(6)7-15-2-3-17(9,10)11/h4H,2-3H2,1H3,(H3,6,7,8)(H,9,10,11)(H,12,13,14).
What are the key properties of 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid?
1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid has a molecular weight of 339.44 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid is sourced from PubChem (CID 173039590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).