(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal

C7H14O6S — CID 21158835

IUPAC(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal
SMILESCSO[C@@H]([C@H](O)[C@H](O)C=O)[C@H](O)CO
InChIInChI=1S/C7H14O6S/c1-14-13-7(5(11)3-9)6(12)4(10)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyVYRBMYPQEUWURC-DBRKOABJSA-N
MW226.25 g/mol
LogP-2.08
Rot. Bonds7

About (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal

(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal (PubChem CID 21158835) has the molecular formula C7H14O6S and a molecular weight of 226.25 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal
PubChem CID21158835
Molecular FormulaC7H14O6S
Molecular Weight226.25 g/mol
Exact Mass226.05
IUPAC Name(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal
SMILESCSO[C@@H]([C@H](O)[C@H](O)C=O)[C@H](O)CO
InChIInChI=1S/C7H14O6S/c1-14-13-7(5(11)3-9)6(12)4(10)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyVYRBMYPQEUWURC-DBRKOABJSA-N
XLogP-2.08
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal?
The IUPAC name of (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal (CID 21158835) is (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal.
What is the SMILES notation for (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal?
The canonical SMILES for (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal is CSO[C@@H]([C@H](O)[C@H](O)C=O)[C@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal?
The InChIKey is VYRBMYPQEUWURC-DBRKOABJSA-N. The full InChI is InChI=1S/C7H14O6S/c1-14-13-7(5(11)3-9)6(12)4(10)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal?
(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal has a molecular weight of 226.25 g/mol, XLogP of -2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal is sourced from PubChem (CID 21158835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).