S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

C12H15NO4S — CID 170822048

IUPACS-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cncc(C(C)=O)c1
InChIInChI=1S/C12H15NO4S/c1-7(14)9-3-10(5-13-4-9)12(17)11(16)6-18-8(2)15/h3-5,11-12,16-17H,6H2,1-2H3
InChIKeyJQSYOJPNKZJECM-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.96
Rot. Bonds5

About S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822048) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822048
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameS-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cncc(C(C)=O)c1
InChIInChI=1S/C12H15NO4S/c1-7(14)9-3-10(5-13-4-9)12(17)11(16)6-18-8(2)15/h3-5,11-12,16-17H,6H2,1-2H3
InChIKeyJQSYOJPNKZJECM-UHFFFAOYSA-N
XLogP0.96
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-3-carboxylate
CID 170822386
S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821398
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
CID 170819990
4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899288
1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
CID 171879579
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
5-(1,2,3-trihydroxypropyl)pyridine-3-carboxylic acid
CID 170817946
S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate
CID 170821322
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
CID 170822358
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
CID 170821757
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (CID 170822048) is S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cncc(C(C)=O)c1.
What is the InChIKey of S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is JQSYOJPNKZJECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-7(14)9-3-10(5-13-4-9)12(17)11(16)6-18-8(2)15/h3-5,11-12,16-17H,6H2,1-2H3.
What are the key properties of S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 269.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).