3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid

C8H9ClN2O2S — CID 12700498

IUPAC3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid
SMILESNc1ccc(Cl)nc1SCCC(=O)O
InChIInChI=1S/C8H9ClN2O2S/c9-6-2-1-5(10)8(11-6)14-4-3-7(12)13/h1-2H,3-4,10H2,(H,12,13)
InChIKeyVTKDXEYFYPQZPX-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.88
Rot. Bonds4

About 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid

3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 12700498) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID12700498
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid
SMILESNc1ccc(Cl)nc1SCCC(=O)O
InChIInChI=1S/C8H9ClN2O2S/c9-6-2-1-5(10)8(11-6)14-4-3-7(12)13/h1-2H,3-4,10H2,(H,12,13)
InChIKeyVTKDXEYFYPQZPX-UHFFFAOYSA-N
XLogP1.88
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
CID 549214
6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid
CID 87538634
3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 83152873
5-amino-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114409789
6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
CID 63380230
3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid
CID 164874487
3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
CID 107059253
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
5-amino-6-benzylsulfanylpyridine-2-carboxamide
CID 114409310
2-(2-bromophenyl)sulfanyl-6-chloropyridin-3-amine
CID 115474601

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid (CID 12700498) is 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid is Nc1ccc(Cl)nc1SCCC(=O)O.
What is the InChIKey of 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is VTKDXEYFYPQZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c9-6-2-1-5(10)8(11-6)14-4-3-7(12)13/h1-2H,3-4,10H2,(H,12,13).
What are the key properties of 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 232.69 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 12700498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).