2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione

C8H12N2O2S2 — CID 71317998

IUPAC2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione
SMILESNC(CS)C(=O)O.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C3H7NO2S/c7-5-3-1-2-4-6-5;4-2(1-7)3(5)6/h1-4H,(H,6,7);2,7H,1,4H2,(H,5,6)
InChIKeyDMMGLTMZERKMOB-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.07
Rot. Bonds2

About 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione

2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione (PubChem CID 71317998) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione
PubChem CID71317998
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione
SMILESNC(CS)C(=O)O.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C3H7NO2S/c7-5-3-1-2-4-6-5;4-2(1-7)3(5)6/h1-4H,(H,6,7);2,7H,1,4H2,(H,5,6)
InChIKeyDMMGLTMZERKMOB-UHFFFAOYSA-N
XLogP1.07
TPSA79.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione (CID 71317998) is 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione is NC(CS)C(=O)O.S=c1cccc[nH]1.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione?
The InChIKey is DMMGLTMZERKMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS.C3H7NO2S/c7-5-3-1-2-4-6-5;4-2(1-7)3(5)6/h1-4H,(H,6,7);2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione?
2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione has a molecular weight of 232.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione is sourced from PubChem (CID 71317998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).