(2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol

C9H18O5S — CID 20638905

IUPAC(2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol
SMILESCC(C)OC1O[C@H](CO)[C@H](O)[C@H](S)[C@H]1O
InChIInChI=1S/C9H18O5S/c1-4(2)13-9-7(12)8(15)6(11)5(3-10)14-9/h4-12,15H,3H2,1-2H3/t5-,6+,7-,8+,9?/m1/s1
InChIKeyZLAVGZTZQQBEFL-LOHXVAINSA-N
MW238.31 g/mol
LogP-0.85
Rot. Bonds3

About (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol (PubChem CID 20638905) has the molecular formula C9H18O5S and a molecular weight of 238.31 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol
PubChem CID20638905
Molecular FormulaC9H18O5S
Molecular Weight238.31 g/mol
Exact Mass238.09
IUPAC Name(2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol
SMILESCC(C)OC1O[C@H](CO)[C@H](O)[C@H](S)[C@H]1O
InChIInChI=1S/C9H18O5S/c1-4(2)13-9-7(12)8(15)6(11)5(3-10)14-9/h4-12,15H,3H2,1-2H3/t5-,6+,7-,8+,9?/m1/s1
InChIKeyZLAVGZTZQQBEFL-LOHXVAINSA-N
XLogP-0.85
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.85
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

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxy-5-sulfanyloxane-3,4-diol
CID 18711285
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
6-(hydroxymethyl)-2,4,5-tri(propan-2-yloxy)oxan-3-ol
CID 159693212
6-(hydroxymethyl)-5-methyl-2-propan-2-yloxyoxane-3,4-diol
CID 76593810
(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4-diol
CID 140856132
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-4,5-dimethoxy-6-propan-2-yloxyoxan-3-ol
CID 121222434
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol
CID 87069861
(2R,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 118580562
6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxyoxane-3,4-diol
CID 166832148

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol?
The IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol (CID 20638905) is (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol?
The canonical SMILES for (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol is CC(C)OC1O[C@H](CO)[C@H](O)[C@H](S)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol?
The InChIKey is ZLAVGZTZQQBEFL-LOHXVAINSA-N. The full InChI is InChI=1S/C9H18O5S/c1-4(2)13-9-7(12)8(15)6(11)5(3-10)14-9/h4-12,15H,3H2,1-2H3/t5-,6+,7-,8+,9?/m1/s1.
What are the key properties of (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol?
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol has a molecular weight of 238.31 g/mol, XLogP of -0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol is sourced from PubChem (CID 20638905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).