S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate

C9H16O6S — CID 53304607

IUPACS-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate
SMILESCO[C@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6S/c1-4(10)16-3-5-6(11)7(12)8(13)9(14-2)15-5/h5-9,11-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKeyPQCAVUJMPSIKQS-ZEBDFXRSSA-N
MW252.29 g/mol
LogP-1.28
Rot. Bonds3

About S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate

S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate (PubChem CID 53304607) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate
PubChem CID53304607
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC NameS-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate
SMILESCO[C@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6S/c1-4(10)16-3-5-6(11)7(12)8(13)9(14-2)15-5/h5-9,11-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKeyPQCAVUJMPSIKQS-ZEBDFXRSSA-N
XLogP-1.28
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate with MolForge

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Related Compounds

[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate
CID 59762518
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxyoxane-3,4,5-triol
CID 11301152
[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate
CID 11001264
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952

Frequently Asked Questions

What is the IUPAC name of S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate (CID 53304607) is S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate is CO[C@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate?
The InChIKey is PQCAVUJMPSIKQS-ZEBDFXRSSA-N. The full InChI is InChI=1S/C9H16O6S/c1-4(10)16-3-5-6(11)7(12)8(13)9(14-2)15-5/h5-9,11-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1.
What are the key properties of S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate?
S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate has a molecular weight of 252.29 g/mol, XLogP of -1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 53304607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).