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

C9H18O6S — CID 118909583

IUPAC(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol
SMILESOCC1O[C@H](OCCCS)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O6S/c10-4-5-6(11)7(12)8(13)9(15-5)14-2-1-3-16/h5-13,16H,1-4H2/t5?,6-,7+,8?,9+/m1/s1
InChIKeyDHRYCMYGIMUHGV-IPVXCSAOSA-N
MW254.30 g/mol
LogP-1.88
Rot. Bonds5

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

(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol (PubChem CID 118909583) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol
PubChem CID118909583
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol
SMILESOCC1O[C@H](OCCCS)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O6S/c10-4-5-6(11)7(12)8(13)9(15-5)14-2-1-3-16/h5-13,16H,1-4H2/t5?,6-,7+,8?,9+/m1/s1
InChIKeyDHRYCMYGIMUHGV-IPVXCSAOSA-N
XLogP-1.88
TPSA99.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4,5-triol
CID 87575557
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57345693
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 129018324
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2R,3S,4S,5S,6R)-2-(4-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66764747
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol?
The IUPAC name of (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol (CID 118909583) is (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol?
The canonical SMILES for (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol is OCC1O[C@H](OCCCS)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol?
The InChIKey is DHRYCMYGIMUHGV-IPVXCSAOSA-N. The full InChI is InChI=1S/C9H18O6S/c10-4-5-6(11)7(12)8(13)9(15-5)14-2-1-3-16/h5-13,16H,1-4H2/t5?,6-,7+,8?,9+/m1/s1.
What are the key properties of (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol?
(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol has a molecular weight of 254.30 g/mol, XLogP of -1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol is sourced from PubChem (CID 118909583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).