diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate

C5H15N3O3S2 — CID 162201314

IUPACdiaminomethylideneazanium;1-sulfanylbutane-1-sulfonate
SMILESCCCC(S)S(=O)(=O)[O-].NC(N)=[NH2+]
InChIInChI=1S/C4H10O3S2.CH5N3/c1-2-3-4(8)9(5,6)7;2-1(3)4/h4,8H,2-3H2,1H3,(H,5,6,7);(H5,2,3,4)
InChIKeyZRPUJHCULDMOEJ-UHFFFAOYSA-N
MW229.33 g/mol
LogP-2.39
Rot. Bonds3

About diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate

diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate (PubChem CID 162201314) has the molecular formula C5H15N3O3S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate.

Molecular Properties

Compound Namediaminomethylideneazanium;1-sulfanylbutane-1-sulfonate
PubChem CID162201314
Molecular FormulaC5H15N3O3S2
Molecular Weight229.33 g/mol
Exact Mass229.06
IUPAC Namediaminomethylideneazanium;1-sulfanylbutane-1-sulfonate
SMILESCCCC(S)S(=O)(=O)[O-].NC(N)=[NH2+]
InChIInChI=1S/C4H10O3S2.CH5N3/c1-2-3-4(8)9(5,6)7;2-1(3)4/h4,8H,2-3H2,1H3,(H,5,6,7);(H5,2,3,4)
InChIKeyZRPUJHCULDMOEJ-UHFFFAOYSA-N
XLogP-2.39
TPSA134.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate?
The IUPAC name of diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate (CID 162201314) is diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate.
What is the SMILES notation for diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate?
The canonical SMILES for diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate is CCCC(S)S(=O)(=O)[O-].NC(N)=[NH2+].
What is the InChIKey of diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate?
The InChIKey is ZRPUJHCULDMOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S2.CH5N3/c1-2-3-4(8)9(5,6)7;2-1(3)4/h4,8H,2-3H2,1H3,(H,5,6,7);(H5,2,3,4).
What are the key properties of diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate?
diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate has a molecular weight of 229.33 g/mol, XLogP of -2.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate is sourced from PubChem (CID 162201314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).