2-(aminomethyl)-1,3-thiazole-5-sulfinic acid

C4H6N2O2S2 — CID 130358555

IUPAC2-(aminomethyl)-1,3-thiazole-5-sulfinic acid
SMILESNCc1ncc(S(=O)O)s1
InChIInChI=1S/C4H6N2O2S2/c5-1-3-6-2-4(9-3)10(7)8/h2H,1,5H2,(H,7,8)
InChIKeyLJEZUJRQPPRGOH-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.18
Rot. Bonds2

About 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid

2-(aminomethyl)-1,3-thiazole-5-sulfinic acid (PubChem CID 130358555) has the molecular formula C4H6N2O2S2 and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid.

Molecular Properties

Compound Name2-(aminomethyl)-1,3-thiazole-5-sulfinic acid
PubChem CID130358555
Molecular FormulaC4H6N2O2S2
Molecular Weight178.24 g/mol
Exact Mass177.99
IUPAC Name2-(aminomethyl)-1,3-thiazole-5-sulfinic acid
SMILESNCc1ncc(S(=O)O)s1
InChIInChI=1S/C4H6N2O2S2/c5-1-3-6-2-4(9-3)10(7)8/h2H,1,5H2,(H,7,8)
InChIKeyLJEZUJRQPPRGOH-UHFFFAOYSA-N
XLogP0.18
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid?
The IUPAC name of 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid (CID 130358555) is 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid.
What is the SMILES notation for 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid?
The canonical SMILES for 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid is NCc1ncc(S(=O)O)s1.
What is the InChIKey of 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid?
The InChIKey is LJEZUJRQPPRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S2/c5-1-3-6-2-4(9-3)10(7)8/h2H,1,5H2,(H,7,8).
What are the key properties of 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid?
2-(aminomethyl)-1,3-thiazole-5-sulfinic acid has a molecular weight of 178.24 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1,3-thiazole-5-sulfinic acid is sourced from PubChem (CID 130358555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).