S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate

C11H15NO3S — CID 171875294

IUPACS-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccnc1
InChIInChI=1S/C11H15NO3S/c1-8(13)16-6-4-10(14)11(15)9-3-2-5-12-7-9/h2-3,5,7,10-11,14-15H,4,6H2,1H3
InChIKeyOGUWOTAVWSJFLJ-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.15
Rot. Bonds5

About S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate

S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate (PubChem CID 171875294) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate.

Molecular Properties

Compound NameS-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
PubChem CID171875294
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC NameS-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccnc1
InChIInChI=1S/C11H15NO3S/c1-8(13)16-6-4-10(14)11(15)9-3-2-5-12-7-9/h2-3,5,7,10-11,14-15H,4,6H2,1H3
InChIKeyOGUWOTAVWSJFLJ-UHFFFAOYSA-N
XLogP1.15
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butyl] ethanethioate
CID 171876923
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
CID 171876811
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930
S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
CID 171876101
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875497

Frequently Asked Questions

What is the IUPAC name of S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate?
The IUPAC name of S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate (CID 171875294) is S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate.
What is the SMILES notation for S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate?
The canonical SMILES for S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate is CC(=O)SCCC(O)C(O)c1cccnc1.
What is the InChIKey of S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate?
The InChIKey is OGUWOTAVWSJFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8(13)16-6-4-10(14)11(15)9-3-2-5-12-7-9/h2-3,5,7,10-11,14-15H,4,6H2,1H3.
What are the key properties of S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate?
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate has a molecular weight of 241.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate is sourced from PubChem (CID 171875294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).