S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate

C11H15NO4S — CID 170821715

IUPACS-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(CO)cn1
InChIInChI=1S/C11H15NO4S/c1-7(14)17-6-10(15)11(16)9-3-2-8(5-13)4-12-9/h2-4,10-11,13,15-16H,5-6H2,1H3
InChIKeyYWYADHWOAHSNDD-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.25
Rot. Bonds5

About S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate

S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate (PubChem CID 170821715) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate
PubChem CID170821715
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC NameS-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(CO)cn1
InChIInChI=1S/C11H15NO4S/c1-7(14)17-6-10(15)11(16)9-3-2-8(5-13)4-12-9/h2-4,10-11,13,15-16H,5-6H2,1H3
InChIKeyYWYADHWOAHSNDD-UHFFFAOYSA-N
XLogP0.25
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.25
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-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
tert-butyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-pyridinyl]butyl]carbamate
CID 171884622
S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate
CID 170821322
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 170822396
S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821935
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate
CID 170821319
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
[6-[(1S)-1-aminoethyl]-3-pyridinyl]methanol
CID 131171813
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate (CID 170821715) is S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(CO)cn1.
What is the InChIKey of S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate?
The InChIKey is YWYADHWOAHSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7(14)17-6-10(15)11(16)9-3-2-8(5-13)4-12-9/h2-4,10-11,13,15-16H,5-6H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate?
S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate has a molecular weight of 257.31 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate is sourced from PubChem (CID 170821715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).