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

C11H16N2O3S — CID 171875337

IUPACS-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc(N)n1
InChIInChI=1S/C11H16N2O3S/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,(H2,12,13)
InChIKeyWCYXBVCXRJGEEP-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.73
Rot. Bonds5

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

S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875337) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875337
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameS-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc(N)n1
InChIInChI=1S/C11H16N2O3S/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,(H2,12,13)
InChIKeyWCYXBVCXRJGEEP-UHFFFAOYSA-N
XLogP0.73
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352
S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875528
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
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-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821935

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875337) is S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cccc(N)n1.
What is the InChIKey of S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is WCYXBVCXRJGEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/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,(H2,12,13).
What are the key properties of S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 256.33 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).