S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate

C7H10O5S — CID 90956990

IUPACS-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1OC(=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O5S/c1-3(8)13-2-4-5(9)6(10)7(11)12-4/h4-6,9-10H,2H2,1H3/t4-,5-,6-/m1/s1
InChIKeyYGZWGHNKRUBFNF-HSUXUTPPSA-N
MW206.22 g/mol
LogP-1.09
Rot. Bonds2

About S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate

S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate (PubChem CID 90956990) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate
PubChem CID90956990
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC NameS-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1OC(=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O5S/c1-3(8)13-2-4-5(9)6(10)7(11)12-4/h4-6,9-10H,2H2,1H3/t4-,5-,6-/m1/s1
InChIKeyYGZWGHNKRUBFNF-HSUXUTPPSA-N
XLogP-1.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate with MolForge

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Related Compounds

(4-Carboxy-3,4-dihydroxybutyl)-dimethylsulfanium
CID 164664341
methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate
CID 162406551
(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 16752702
(2R,3S,4S)-5-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 17753411
(2R,3S,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 17753413
Methyl 3-hydroxythiolane-2-carboxylate
CID 18952873
3-Acetyloxythiolane-2-carboxylic acid
CID 18952938
Ethyl 3-hydroxythiolane-2-carboxylate
CID 18952957
Propan-2-yl 3-hydroxythiolane-2-carboxylate
CID 18953004
3-Butanoyloxythiolane-2-carboxylic acid
CID 18953010
3-Propanoyloxythiolane-2-carboxylic acid
CID 18953048
Propyl 3-hydroxythiolane-2-carboxylate
CID 18953072

Frequently Asked Questions

What is the IUPAC name of S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate (CID 90956990) is S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate is CC(=O)SC[C@H]1OC(=O)[C@H](O)[C@@H]1O.
What is the InChIKey of S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate?
The InChIKey is YGZWGHNKRUBFNF-HSUXUTPPSA-N. The full InChI is InChI=1S/C7H10O5S/c1-3(8)13-2-4-5(9)6(10)7(11)12-4/h4-6,9-10H,2H2,1H3/t4-,5-,6-/m1/s1.
What are the key properties of S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate?
S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate has a molecular weight of 206.22 g/mol, XLogP of -1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 90956990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).