S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate

C8H11NO4S — CID 170821322

IUPACS-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cnoc1
InChIInChI=1S/C8H11NO4S/c1-5(10)14-4-7(11)8(12)6-2-9-13-3-6/h2-3,7-8,11-12H,4H2,1H3
InChIKeyBAFDPRJMIUFWIY-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.35
Rot. Bonds4

About S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate (PubChem CID 170821322) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate
PubChem CID170821322
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC NameS-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cnoc1
InChIInChI=1S/C8H11NO4S/c1-5(10)14-4-7(11)8(12)6-2-9-13-3-6/h2-3,7-8,11-12H,4H2,1H3
InChIKeyBAFDPRJMIUFWIY-UHFFFAOYSA-N
XLogP0.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.35
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

S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate
CID 171896770
S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822048
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821398
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
CID 170821757
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
CID 170822358
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-3-carboxylate
CID 170822386
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822119
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-(1,2-oxazol-4-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate (CID 170821322) is S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1cnoc1.
What is the InChIKey of S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate?
The InChIKey is BAFDPRJMIUFWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-5(10)14-4-7(11)8(12)6-2-9-13-3-6/h2-3,7-8,11-12H,4H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate has a molecular weight of 217.25 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate is sourced from PubChem (CID 170821322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).