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

C11H14ClNO3S — CID 171875352

IUPACS-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc(Cl)n1
InChIInChI=1S/C11H14ClNO3S/c1-7(14)17-6-5-9(15)11(16)8-3-2-4-10(12)13-8/h2-4,9,11,15-16H,5-6H2,1H3
InChIKeyPQJLLMGECKAEKK-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.80
Rot. Bonds5

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

S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875352) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875352
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC NameS-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc(Cl)n1
InChIInChI=1S/C11H14ClNO3S/c1-7(14)17-6-5-9(15)11(16)8-3-2-4-10(12)13-8/h2-4,9,11,15-16H,5-6H2,1H3
InChIKeyPQJLLMGECKAEKK-UHFFFAOYSA-N
XLogP1.80
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
N-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882517
S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875528
1-(6-chloro-2-pyridinyl)propane-1,2,3-triol
CID 170817344
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875450
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875352) is S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cccc(Cl)n1.
What is the InChIKey of S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is PQJLLMGECKAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-7(14)17-6-5-9(15)11(16)8-3-2-4-10(12)13-8/h2-4,9,11,15-16H,5-6H2,1H3.
What are the key properties of S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 275.76 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).