S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate

C11H15NO3S — CID 170821423

IUPACS-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(C)ccn1
InChIInChI=1S/C11H15NO3S/c1-7-3-4-12-9(5-7)11(15)10(14)6-16-8(2)13/h3-5,10-11,14-15H,6H2,1-2H3
InChIKeyCHYNWZQBOURWBG-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.06
Rot. Bonds4

About S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate (PubChem CID 170821423) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
PubChem CID170821423
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC NameS-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(C)ccn1
InChIInChI=1S/C11H15NO3S/c1-7-3-4-12-9(5-7)11(15)10(14)6-16-8(2)13/h3-5,10-11,14-15H,6H2,1-2H3
InChIKeyCHYNWZQBOURWBG-UHFFFAOYSA-N
XLogP1.06
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.06
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

methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 170822396
ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
CID 171896871
2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propanoic acid
CID 170823470
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171876346
S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate
CID 170821319
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate
CID 170823289
S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821404
S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821935
S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821649

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate (CID 170821423) is S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(C)ccn1.
What is the InChIKey of S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate?
The InChIKey is CHYNWZQBOURWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-3-4-12-9(5-7)11(15)10(14)6-16-8(2)13/h3-5,10-11,14-15H,6H2,1-2H3.
What are the key properties of S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate has a molecular weight of 241.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate is sourced from PubChem (CID 170821423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).