S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

C11H15ClN2O3S — CID 171875528

IUPACS-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(N)c(Cl)n1
InChIInChI=1S/C11H15ClN2O3S/c1-6(15)18-5-4-9(16)10(17)8-3-2-7(13)11(12)14-8/h2-3,9-10,16-17H,4-5,13H2,1H3
InChIKeyGPKJLEMWUAUAIV-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.38
Rot. Bonds5

About S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875528) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875528
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC NameS-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(N)c(Cl)n1
InChIInChI=1S/C11H15ClN2O3S/c1-6(15)18-5-4-9(16)10(17)8-3-2-7(13)11(12)14-8/h2-3,9-10,16-17H,4-5,13H2,1H3
InChIKeyGPKJLEMWUAUAIV-UHFFFAOYSA-N
XLogP1.38
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol
CID 171880901
1-(5-amino-6-chloro-2-pyridinyl)-4-chlorobutane-1,2-diol
CID 171893444
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873736
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
1-(5-amino-6-chloro-2-pyridinyl)propane-1,2,3-triol
CID 170817506
1-(5-amino-6-chloro-2-pyridinyl)-3-chloropropane-1,2-diol
CID 171861679
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875528) is S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(N)c(Cl)n1.
What is the InChIKey of S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is GPKJLEMWUAUAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-6(15)18-5-4-9(16)10(17)8-3-2-7(13)11(12)14-8/h2-3,9-10,16-17H,4-5,13H2,1H3.
What are the key properties of S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 290.77 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).