2-(aminomethyl)-3-oxopropane-1-sulfinic acid

C4H9NO3S — CID 167088189

IUPAC2-(aminomethyl)-3-oxopropane-1-sulfinic acid
SMILESNCC(C=O)CS(=O)O
InChIInChI=1S/C4H9NO3S/c5-1-4(2-6)3-9(7)8/h2,4H,1,3,5H2,(H,7,8)
InChIKeyBJXQWZIQASKEAU-UHFFFAOYSA-N
MW151.19 g/mol
LogP-1.02
Rot. Bonds4

About 2-(aminomethyl)-3-oxopropane-1-sulfinic acid

2-(aminomethyl)-3-oxopropane-1-sulfinic acid (PubChem CID 167088189) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 2-(aminomethyl)-3-oxopropane-1-sulfinic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-oxopropane-1-sulfinic acid
PubChem CID167088189
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name2-(aminomethyl)-3-oxopropane-1-sulfinic acid
SMILESNCC(C=O)CS(=O)O
InChIInChI=1S/C4H9NO3S/c5-1-4(2-6)3-9(7)8/h2,4H,1,3,5H2,(H,7,8)
InChIKeyBJXQWZIQASKEAU-UHFFFAOYSA-N
XLogP-1.02
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-oxopropane-1-sulfinic acid?
The IUPAC name of 2-(aminomethyl)-3-oxopropane-1-sulfinic acid (CID 167088189) is 2-(aminomethyl)-3-oxopropane-1-sulfinic acid.
What is the SMILES notation for 2-(aminomethyl)-3-oxopropane-1-sulfinic acid?
The canonical SMILES for 2-(aminomethyl)-3-oxopropane-1-sulfinic acid is NCC(C=O)CS(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-oxopropane-1-sulfinic acid?
The InChIKey is BJXQWZIQASKEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c5-1-4(2-6)3-9(7)8/h2,4H,1,3,5H2,(H,7,8).
What are the key properties of 2-(aminomethyl)-3-oxopropane-1-sulfinic acid?
2-(aminomethyl)-3-oxopropane-1-sulfinic acid has a molecular weight of 151.19 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-oxopropane-1-sulfinic acid is sourced from PubChem (CID 167088189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).