(2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal

C8H16O5S — CID 87772924

IUPAC(2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal
SMILESCSC(C)O[C@@H](C=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O5S/c1-5(14-2)13-7(4-10)8(12)6(11)3-9/h4-9,11-12H,3H2,1-2H3/t5?,6-,7+,8-/m1/s1
InChIKeyKQUFSWRCCALDGV-KTUCCBJNSA-N
MW224.28 g/mol
LogP-1.01
Rot. Bonds7

About (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal

(2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal (PubChem CID 87772924) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal.

Molecular Properties

Compound Name(2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal
PubChem CID87772924
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name(2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal
SMILESCSC(C)O[C@@H](C=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O5S/c1-5(14-2)13-7(4-10)8(12)6(11)3-9/h4-9,11-12H,3H2,1-2H3/t5?,6-,7+,8-/m1/s1
InChIKeyKQUFSWRCCALDGV-KTUCCBJNSA-N
XLogP-1.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal?
The IUPAC name of (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal (CID 87772924) is (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal.
What is the SMILES notation for (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal?
The canonical SMILES for (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal is CSC(C)O[C@@H](C=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal?
The InChIKey is KQUFSWRCCALDGV-KTUCCBJNSA-N. The full InChI is InChI=1S/C8H16O5S/c1-5(14-2)13-7(4-10)8(12)6(11)3-9/h4-9,11-12H,3H2,1-2H3/t5?,6-,7+,8-/m1/s1.
What are the key properties of (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal?
(2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal has a molecular weight of 224.28 g/mol, XLogP of -1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal is sourced from PubChem (CID 87772924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).