3-aminopropane-1-sulfinate

C3H8NO2S- — CID 6410451

IUPAC3-aminopropane-1-sulfinate
SMILESNCCCS(=O)[O-]
InChIInChI=1S/C3H9NO2S/c4-2-1-3-7(5)6/h1-4H2,(H,5,6)/p-1
InChIKeyNPGXQDBNBFXJKB-UHFFFAOYSA-M
MW122.17 g/mol
LogP-0.79
Rot. Bonds3

About 3-aminopropane-1-sulfinate

3-aminopropane-1-sulfinate (PubChem CID 6410451) has the molecular formula C3H8NO2S- and a molecular weight of 122.17 g/mol. Its IUPAC name is 3-aminopropane-1-sulfinate.

Molecular Properties

Compound Name3-aminopropane-1-sulfinate
PubChem CID6410451
Molecular FormulaC3H8NO2S-
Molecular Weight122.17 g/mol
Exact Mass122.03
IUPAC Name3-aminopropane-1-sulfinate
SMILESNCCCS(=O)[O-]
InChIInChI=1S/C3H9NO2S/c4-2-1-3-7(5)6/h1-4H2,(H,5,6)/p-1
InChIKeyNPGXQDBNBFXJKB-UHFFFAOYSA-M
XLogP-0.79
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-sulfinate?
The IUPAC name of 3-aminopropane-1-sulfinate (CID 6410451) is 3-aminopropane-1-sulfinate.
What is the SMILES notation for 3-aminopropane-1-sulfinate?
The canonical SMILES for 3-aminopropane-1-sulfinate is NCCCS(=O)[O-].
What is the InChIKey of 3-aminopropane-1-sulfinate?
The InChIKey is NPGXQDBNBFXJKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9NO2S/c4-2-1-3-7(5)6/h1-4H2,(H,5,6)/p-1.
What are the key properties of 3-aminopropane-1-sulfinate?
3-aminopropane-1-sulfinate has a molecular weight of 122.17 g/mol, XLogP of -0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1-sulfinate is sourced from PubChem (CID 6410451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).