S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate

C8H12N2O3S — CID 170821319

IUPACS-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ncc[nH]1
InChIInChI=1S/C8H12N2O3S/c1-5(11)14-4-6(12)7(13)8-9-2-3-10-8/h2-3,6-7,12-13H,4H2,1H3,(H,9,10)
InChIKeyIMSICUMXTFSQFJ-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.08
Rot. Bonds4

About S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate (PubChem CID 170821319) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate
PubChem CID170821319
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC NameS-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ncc[nH]1
InChIInChI=1S/C8H12N2O3S/c1-5(11)14-4-6(12)7(13)8-9-2-3-10-8/h2-3,6-7,12-13H,4H2,1H3,(H,9,10)
InChIKeyIMSICUMXTFSQFJ-UHFFFAOYSA-N
XLogP0.08
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol
CID 171861421
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821404
2-(1-methylsulfanylpropan-2-yl)-1H-imidazole
CID 66924438
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 170822396
S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821588
S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate
CID 170821715
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate (CID 170821319) is S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ncc[nH]1.
What is the InChIKey of S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate?
The InChIKey is IMSICUMXTFSQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5(11)14-4-6(12)7(13)8-9-2-3-10-8/h2-3,6-7,12-13H,4H2,1H3,(H,9,10).
What are the key properties of S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate has a molecular weight of 216.26 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate is sourced from PubChem (CID 170821319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).