(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol

C9H19O6S+ — CID 11748894

IUPAC(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C9H19O6S/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11/h5-15H,1-4H2/q+1/t5-,6+,7+,8+,9-,16?/m0/s1
InChIKeyUOUAEIUEKYLOBU-VVWMKKEXSA-N
MW255.31 g/mol
LogP-3.58
Rot. Bonds5

About (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol

(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol (PubChem CID 11748894) has the molecular formula C9H19O6S+ and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol
PubChem CID11748894
Molecular FormulaC9H19O6S+
Molecular Weight255.31 g/mol
Exact Mass255.09
IUPAC Name(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C9H19O6S/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11/h5-15H,1-4H2/q+1/t5-,6+,7+,8+,9-,16?/m0/s1
InChIKeyUOUAEIUEKYLOBU-VVWMKKEXSA-N
XLogP-3.58
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.31
LogP ≤ 5-3.58
H-Bond Donors ≤ 56
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 (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol?
The IUPAC name of (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol (CID 11748894) is (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol.
What is the SMILES notation for (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol?
The canonical SMILES for (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol?
The InChIKey is UOUAEIUEKYLOBU-VVWMKKEXSA-N. The full InChI is InChI=1S/C9H19O6S/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11/h5-15H,1-4H2/q+1/t5-,6+,7+,8+,9-,16?/m0/s1.
What are the key properties of (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol?
(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol has a molecular weight of 255.31 g/mol, XLogP of -3.58, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol is sourced from PubChem (CID 11748894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).