(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol

C7H14O5S — CID 144721467

IUPAC(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
SMILESCO[C@H]1OC(CS)[C@H](O)C(O)C1O
InChIInChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3?,4-,5?,6?,7-/m0/s1
InChIKeyXDEBRRDIMCXBPG-JOVCDLOVSA-N
MW210.25 g/mol
LogP-1.63
Rot. Bonds2

About (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol

(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol (PubChem CID 144721467) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
PubChem CID144721467
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
SMILESCO[C@H]1OC(CS)[C@H](O)C(O)C1O
InChIInChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3?,4-,5?,6?,7-/m0/s1
InChIKeyXDEBRRDIMCXBPG-JOVCDLOVSA-N
XLogP-1.63
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 130917803
(3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 163757656
(2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 176639100
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(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
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol (CID 144721467) is (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol is CO[C@H]1OC(CS)[C@H](O)C(O)C1O.
What is the InChIKey of (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol?
The InChIKey is XDEBRRDIMCXBPG-JOVCDLOVSA-N. The full InChI is InChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3?,4-,5?,6?,7-/m0/s1.
What are the key properties of (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol?
(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol has a molecular weight of 210.25 g/mol, XLogP of -1.63, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 144721467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).