(3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol

C9H18O6S — CID 70995956

IUPAC(3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol
SMILESCSCCO[C@H]1OC(CO)[C@H](O)C(O)C1O
InChIInChI=1S/C9H18O6S/c1-16-3-2-14-9-8(13)7(12)6(11)5(4-10)15-9/h5-13H,2-4H2,1H3/t5?,6-,7?,8?,9-/m0/s1
InChIKeyRURUNHUVVWWZMQ-KXNJGEIOSA-N
MW254.30 g/mol
LogP-1.83
Rot. Bonds5

About (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol

(3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol (PubChem CID 70995956) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol
PubChem CID70995956
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name(3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol
SMILESCSCCO[C@H]1OC(CO)[C@H](O)C(O)C1O
InChIInChI=1S/C9H18O6S/c1-16-3-2-14-9-8(13)7(12)6(11)5(4-10)15-9/h5-13H,2-4H2,1H3/t5?,6-,7?,8?,9-/m0/s1
InChIKeyRURUNHUVVWWZMQ-KXNJGEIOSA-N
XLogP-1.83
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol?
The IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol (CID 70995956) is (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol.
What is the SMILES notation for (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol?
The canonical SMILES for (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol is CSCCO[C@H]1OC(CO)[C@H](O)C(O)C1O.
What is the InChIKey of (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol?
The InChIKey is RURUNHUVVWWZMQ-KXNJGEIOSA-N. The full InChI is InChI=1S/C9H18O6S/c1-16-3-2-14-9-8(13)7(12)6(11)5(4-10)15-9/h5-13H,2-4H2,1H3/t5?,6-,7?,8?,9-/m0/s1.
What are the key properties of (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol?
(3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol has a molecular weight of 254.30 g/mol, XLogP of -1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol is sourced from PubChem (CID 70995956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).