2-amino-1,3-dithiole-2-carboxylic acid

C4H5NO2S2 — CID 91343763

IUPAC2-amino-1,3-dithiole-2-carboxylic acid
SMILESNC1(C(=O)O)SC=CS1
InChIInChI=1S/C4H5NO2S2/c5-4(3(6)7)8-1-2-9-4/h1-2H,5H2,(H,6,7)
InChIKeyQWZFSZSQNFLTFJ-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.63
Rot. Bonds1

About 2-amino-1,3-dithiole-2-carboxylic acid

2-amino-1,3-dithiole-2-carboxylic acid (PubChem CID 91343763) has the molecular formula C4H5NO2S2 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-amino-1,3-dithiole-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-1,3-dithiole-2-carboxylic acid
PubChem CID91343763
Molecular FormulaC4H5NO2S2
Molecular Weight163.22 g/mol
Exact Mass162.98
IUPAC Name2-amino-1,3-dithiole-2-carboxylic acid
SMILESNC1(C(=O)O)SC=CS1
InChIInChI=1S/C4H5NO2S2/c5-4(3(6)7)8-1-2-9-4/h1-2H,5H2,(H,6,7)
InChIKeyQWZFSZSQNFLTFJ-UHFFFAOYSA-N
XLogP0.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1,3-dithiole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-dithiole-2-carboxylic acid?
The IUPAC name of 2-amino-1,3-dithiole-2-carboxylic acid (CID 91343763) is 2-amino-1,3-dithiole-2-carboxylic acid.
What is the SMILES notation for 2-amino-1,3-dithiole-2-carboxylic acid?
The canonical SMILES for 2-amino-1,3-dithiole-2-carboxylic acid is NC1(C(=O)O)SC=CS1.
What is the InChIKey of 2-amino-1,3-dithiole-2-carboxylic acid?
The InChIKey is QWZFSZSQNFLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S2/c5-4(3(6)7)8-1-2-9-4/h1-2H,5H2,(H,6,7).
What are the key properties of 2-amino-1,3-dithiole-2-carboxylic acid?
2-amino-1,3-dithiole-2-carboxylic acid has a molecular weight of 163.22 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-dithiole-2-carboxylic acid is sourced from PubChem (CID 91343763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).