3-(ethylamino)propane-1-sulfinic acid

C5H13NO2S — CID 91175006

IUPAC3-(ethylamino)propane-1-sulfinic acid
SMILESCCNCCCS(=O)O
InChIInChI=1S/C5H13NO2S/c1-2-6-4-3-5-9(7)8/h6H,2-5H2,1H3,(H,7,8)
InChIKeyKZHJHKGEZUUOLX-UHFFFAOYSA-N
MW151.23 g/mol
LogP0.21
Rot. Bonds5

About 3-(ethylamino)propane-1-sulfinic acid

3-(ethylamino)propane-1-sulfinic acid (PubChem CID 91175006) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is 3-(ethylamino)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-(ethylamino)propane-1-sulfinic acid
PubChem CID91175006
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC Name3-(ethylamino)propane-1-sulfinic acid
SMILESCCNCCCS(=O)O
InChIInChI=1S/C5H13NO2S/c1-2-6-4-3-5-9(7)8/h6H,2-5H2,1H3,(H,7,8)
InChIKeyKZHJHKGEZUUOLX-UHFFFAOYSA-N
XLogP0.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)propane-1-sulfinic acid?
The IUPAC name of 3-(ethylamino)propane-1-sulfinic acid (CID 91175006) is 3-(ethylamino)propane-1-sulfinic acid.
What is the SMILES notation for 3-(ethylamino)propane-1-sulfinic acid?
The canonical SMILES for 3-(ethylamino)propane-1-sulfinic acid is CCNCCCS(=O)O.
What is the InChIKey of 3-(ethylamino)propane-1-sulfinic acid?
The InChIKey is KZHJHKGEZUUOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2S/c1-2-6-4-3-5-9(7)8/h6H,2-5H2,1H3,(H,7,8).
What are the key properties of 3-(ethylamino)propane-1-sulfinic acid?
3-(ethylamino)propane-1-sulfinic acid has a molecular weight of 151.23 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)propane-1-sulfinic acid is sourced from PubChem (CID 91175006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).