(2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol

C9H18O5S — CID 129036081

IUPAC(2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol
SMILESCC1O[C@H](OCCS)C(O)C(O)[C@@H]1CO
InChIInChI=1S/C9H18O5S/c1-5-6(4-10)7(11)8(12)9(14-5)13-2-3-15/h5-12,15H,2-4H2,1H3/t5?,6-,7?,8?,9+/m1/s1
InChIKeyWCBCCCZEQRDFAG-FUONYNRVSA-N
MW238.30 g/mol
LogP-0.99
Rot. Bonds4

About (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol

(2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol (PubChem CID 129036081) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol
PubChem CID129036081
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name(2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol
SMILESCC1O[C@H](OCCS)C(O)C(O)[C@@H]1CO
InChIInChI=1S/C9H18O5S/c1-5-6(4-10)7(11)8(12)9(14-5)13-2-3-15/h5-12,15H,2-4H2,1H3/t5?,6-,7?,8?,9+/m1/s1
InChIKeyWCBCCCZEQRDFAG-FUONYNRVSA-N
XLogP-0.99
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-0.99
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

2-methyl-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 122463656
(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 129018324
(2R,3R,4S,5R)-2-methyl-6-pent-4-enoxyoxane-3,4,5-triol
CID 121217017
(2R,3S,4R,5S,6S)-2-(2-bromoethoxy)-6-methyloxane-3,4,5-triol
CID 129411527
(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol
CID 102133392
(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol
CID 118909583
(2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol
CID 11187368
(2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 144721440
(3S,6R)-2-methyl-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 153067799
(2S,3R,4R,5R,6S)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 134936569
(3R)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 160723234
(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)
CID 158623366

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol?
The IUPAC name of (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol (CID 129036081) is (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol.
What is the SMILES notation for (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol?
The canonical SMILES for (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol is CC1O[C@H](OCCS)C(O)C(O)[C@@H]1CO.
What is the InChIKey of (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol?
The InChIKey is WCBCCCZEQRDFAG-FUONYNRVSA-N. The full InChI is InChI=1S/C9H18O5S/c1-5-6(4-10)7(11)8(12)9(14-5)13-2-3-15/h5-12,15H,2-4H2,1H3/t5?,6-,7?,8?,9+/m1/s1.
What are the key properties of (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol?
(2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol has a molecular weight of 238.30 g/mol, XLogP of -0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(hydroxymethyl)-6-methyl-2-(2-sulfanylethoxy)oxane-3,4-diol is sourced from PubChem (CID 129036081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).