(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol

C11H23O6S+ — CID 54580835

IUPAC(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
SMILESCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H23O6S/c1-2-17-9(3-12)7(14)5-18-6-8(15)11(16)10(18)4-13/h7-16H,2-6H2,1H3/q+1/t7-,8-,9+,10-,11+,18?/m1/s1
InChIKeyBXFFSSJRPAOJST-XIIDIVBKSA-N
MW283.37 g/mol
LogP-2.54
Rot. Bonds7

About (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol

(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol (PubChem CID 54580835) has the molecular formula C11H23O6S+ and a molecular weight of 283.37 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
PubChem CID54580835
Molecular FormulaC11H23O6S+
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
SMILESCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H23O6S/c1-2-17-9(3-12)7(14)5-18-6-8(15)11(16)10(18)4-13/h7-16H,2-6H2,1H3/q+1/t7-,8-,9+,10-,11+,18?/m1/s1
InChIKeyBXFFSSJRPAOJST-XIIDIVBKSA-N
XLogP-2.54
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol?
The IUPAC name of (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol (CID 54580835) is (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol?
The canonical SMILES for (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol is CCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol?
The InChIKey is BXFFSSJRPAOJST-XIIDIVBKSA-N. The full InChI is InChI=1S/C11H23O6S/c1-2-17-9(3-12)7(14)5-18-6-8(15)11(16)10(18)4-13/h7-16H,2-6H2,1H3/q+1/t7-,8-,9+,10-,11+,18?/m1/s1.
What are the key properties of (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol?
(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol has a molecular weight of 283.37 g/mol, XLogP of -2.54, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol is sourced from PubChem (CID 54580835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).