guanidine;propane-1-sulfonic acid

C4H13N3O3S — CID 160643054

IUPACguanidine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.[H]N=C(N)N
InChIInChI=1S/C3H8O3S.CH5N3/c1-2-3-7(4,5)6;2-1(3)4/h2-3H2,1H3,(H,4,5,6);(H5,2,3,4)
InChIKeyRJKVRVNBAOYSNA-UHFFFAOYSA-N
MW183.23 g/mol
LogP-0.88
Rot. Bonds2

About guanidine;propane-1-sulfonic acid

guanidine;propane-1-sulfonic acid (PubChem CID 160643054) has the molecular formula C4H13N3O3S and a molecular weight of 183.23 g/mol. Its IUPAC name is guanidine;propane-1-sulfonic acid.

Molecular Properties

Compound Nameguanidine;propane-1-sulfonic acid
PubChem CID160643054
Molecular FormulaC4H13N3O3S
Molecular Weight183.23 g/mol
Exact Mass183.07
IUPAC Nameguanidine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.[H]N=C(N)N
InChIInChI=1S/C3H8O3S.CH5N3/c1-2-3-7(4,5)6;2-1(3)4/h2-3H2,1H3,(H,4,5,6);(H5,2,3,4)
InChIKeyRJKVRVNBAOYSNA-UHFFFAOYSA-N
XLogP-0.88
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of guanidine;propane-1-sulfonic acid?
The IUPAC name of guanidine;propane-1-sulfonic acid (CID 160643054) is guanidine;propane-1-sulfonic acid.
What is the SMILES notation for guanidine;propane-1-sulfonic acid?
The canonical SMILES for guanidine;propane-1-sulfonic acid is CCCS(=O)(=O)O.[H]N=C(N)N.
What is the InChIKey of guanidine;propane-1-sulfonic acid?
The InChIKey is RJKVRVNBAOYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.CH5N3/c1-2-3-7(4,5)6;2-1(3)4/h2-3H2,1H3,(H,4,5,6);(H5,2,3,4).
What are the key properties of guanidine;propane-1-sulfonic acid?
guanidine;propane-1-sulfonic acid has a molecular weight of 183.23 g/mol, XLogP of -0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;propane-1-sulfonic acid is sourced from PubChem (CID 160643054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).