S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate

C8H14O5S — CID 174070877

IUPACS-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate
SMILESCO[C@H]1OC[C@@H](SC(C)=O)[C@@H](O)C1O
InChIInChI=1S/C8H14O5S/c1-4(9)14-5-3-13-8(12-2)7(11)6(5)10/h5-8,10-11H,3H2,1-2H3/t5-,6-,7?,8+/m1/s1
InChIKeyBZISECMJJQETBQ-UQYSTIMWSA-N
MW222.26 g/mol
LogP-0.64
Rot. Bonds2

About S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate

S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate (PubChem CID 174070877) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate
PubChem CID174070877
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC NameS-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate
SMILESCO[C@H]1OC[C@@H](SC(C)=O)[C@@H](O)C1O
InChIInChI=1S/C8H14O5S/c1-4(9)14-5-3-13-8(12-2)7(11)6(5)10/h5-8,10-11H,3H2,1-2H3/t5-,6-,7?,8+/m1/s1
InChIKeyBZISECMJJQETBQ-UQYSTIMWSA-N
XLogP-0.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
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-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate with MolForge

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Related Compounds

(2S,4R,5R)-2-methoxyoxane-3,4,5-triol
CID 24802344
[(2S,3S,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl] acetate
CID 102251070
(2R,3S,4S)-2-methoxyoxolane-3,4-diol
CID 130831872
(2R,3R,4S)-2-methoxyoxolane-3,4-diol
CID 14443636
(2S,3S,4S,5S,6R)-2,6-dimethoxyoxepane-3,4,5-triol
CID 58510378
[(3R,4R,5R,6R)-4,5-dihydroxy-6-methoxyoxan-3-yl] 2,2-dimethylpropanoate
CID 139069783
(2S,3R,4S,5R)-2,4-dimethoxyoxane-3,5-diol
CID 100984386
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
3,5-diamino-2-methoxyoxan-4-ol
CID 74817913
(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate
CID 53304607

Frequently Asked Questions

What is the IUPAC name of S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate?
The IUPAC name of S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate (CID 174070877) is S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate is CO[C@H]1OC[C@@H](SC(C)=O)[C@@H](O)C1O.
What is the InChIKey of S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate?
The InChIKey is BZISECMJJQETBQ-UQYSTIMWSA-N. The full InChI is InChI=1S/C8H14O5S/c1-4(9)14-5-3-13-8(12-2)7(11)6(5)10/h5-8,10-11H,3H2,1-2H3/t5-,6-,7?,8+/m1/s1.
What are the key properties of S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate?
S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate has a molecular weight of 222.26 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,4S,6S)-4,5-dihydroxy-6-methoxyoxan-3-yl] ethanethioate is sourced from PubChem (CID 174070877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).