propane-1-sulfonic acid;prop-2-yn-1-amine

C6H13NO3S — CID 174672396

IUPACpropane-1-sulfonic acid;prop-2-yn-1-amine
SMILESC#CCN.CCCS(=O)(=O)O
InChIInChI=1S/C3H5N.C3H8O3S/c1-2-3-4;1-2-3-7(4,5)6/h1H,3-4H2;2-3H2,1H3,(H,4,5,6)
InChIKeyRNXALZUQMUVRSX-UHFFFAOYSA-N
MW179.24 g/mol
LogP-0.14
Rot. Bonds2

About propane-1-sulfonic acid;prop-2-yn-1-amine

propane-1-sulfonic acid;prop-2-yn-1-amine (PubChem CID 174672396) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is propane-1-sulfonic acid;prop-2-yn-1-amine.

Molecular Properties

Compound Namepropane-1-sulfonic acid;prop-2-yn-1-amine
PubChem CID174672396
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Namepropane-1-sulfonic acid;prop-2-yn-1-amine
SMILESC#CCN.CCCS(=O)(=O)O
InChIInChI=1S/C3H5N.C3H8O3S/c1-2-3-4;1-2-3-7(4,5)6/h1H,3-4H2;2-3H2,1H3,(H,4,5,6)
InChIKeyRNXALZUQMUVRSX-UHFFFAOYSA-N
XLogP-0.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hydrazine;propane-1-sulfonic acid
CID 159325511
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
dioxetane;propane-1-sulfonic acid
CID 87756026
oxirane;propane-1-sulfonic acid
CID 161099007
2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
CID 20545768
1-chloropropan-1-amine;propane-1-sulfonic acid
CID 174734395
4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid
CID 20545771
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274

Frequently Asked Questions

What is the IUPAC name of propane-1-sulfonic acid;prop-2-yn-1-amine?
The IUPAC name of propane-1-sulfonic acid;prop-2-yn-1-amine (CID 174672396) is propane-1-sulfonic acid;prop-2-yn-1-amine.
What is the SMILES notation for propane-1-sulfonic acid;prop-2-yn-1-amine?
The canonical SMILES for propane-1-sulfonic acid;prop-2-yn-1-amine is C#CCN.CCCS(=O)(=O)O.
What is the InChIKey of propane-1-sulfonic acid;prop-2-yn-1-amine?
The InChIKey is RNXALZUQMUVRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N.C3H8O3S/c1-2-3-4;1-2-3-7(4,5)6/h1H,3-4H2;2-3H2,1H3,(H,4,5,6).
What are the key properties of propane-1-sulfonic acid;prop-2-yn-1-amine?
propane-1-sulfonic acid;prop-2-yn-1-amine has a molecular weight of 179.24 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1-sulfonic acid;prop-2-yn-1-amine is sourced from PubChem (CID 174672396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).