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

C8H14O5S — CID 11368037

IUPACS-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate
SMILESCO[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H14O5S/c1-4(9)14-3-5-6(10)7(11)8(12-2)13-5/h5-8,10-11H,3H2,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyQNSNYPGFASZUGB-WCTZXXKLSA-N
MW222.26 g/mol
LogP-0.64
Rot. Bonds3

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

S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate (PubChem CID 11368037) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate
PubChem CID11368037
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC NameS-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate
SMILESCO[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H14O5S/c1-4(9)14-3-5-6(10)7(11)8(12-2)13-5/h5-8,10-11H,3H2,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyQNSNYPGFASZUGB-WCTZXXKLSA-N
XLogP-0.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-Methylthioribose
CID 439904
5-methylthio-D-ribose
CID 10313378
5-S-methyl-5-thio-alpha-D-ribofuranose
CID 5289397
(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2R,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022417
(2S,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022418
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
GlyTouCan:G94421YA
CID 494
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 91539475
GlyTouCan:G71227UL
CID 46875298

Frequently Asked Questions

What is the IUPAC name of S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate (CID 11368037) is S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate is CO[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate?
The InChIKey is QNSNYPGFASZUGB-WCTZXXKLSA-N. The full InChI is InChI=1S/C8H14O5S/c1-4(9)14-3-5-6(10)7(11)8(12-2)13-5/h5-8,10-11H,3H2,1-2H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate?
S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate has a molecular weight of 222.26 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 11368037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).