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

C9H19ClO6S — CID 16745262

IUPAC(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C9H19O6S.ClH/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11;/h5-15H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,16?;/m0./s1
InChIKeyFBWONLGFXFQPQW-BBRMXRFLSA-M
MW290.77 g/mol
LogP-6.58
Rot. Bonds5

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

(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol chloride (PubChem CID 16745262) has the molecular formula C9H19ClO6S and a molecular weight of 290.77 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 chloride.

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 chloride
PubChem CID16745262
Molecular FormulaC9H19ClO6S
Molecular Weight290.77 g/mol
Exact Mass290.06
IUPAC Name(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C9H19O6S.ClH/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11;/h5-15H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,16?;/m0./s1
InChIKeyFBWONLGFXFQPQW-BBRMXRFLSA-M
XLogP-6.58
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.77
LogP ≤ 5-6.58
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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Related Compounds

Salacinol
CID 6451151
De-O-Sulfonated Kotalanol
CID 52942310
(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol
CID 11748894
Salaprinol
CID 25110936
Neosalacinol
CID 44451613
Neoponkoranol
CID 46187831
(2R,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride
CID 46187833
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride
CID 52938729
(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-methoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54587740
(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127048314
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127051169

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 chloride?
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 chloride (CID 16745262) is (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol chloride.
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 chloride?
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 chloride is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO.[Cl-].
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 chloride?
The InChIKey is FBWONLGFXFQPQW-BBRMXRFLSA-M. The full InChI is InChI=1S/C9H19O6S.ClH/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11;/h5-15H,1-4H2;1H/q+1;/p-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 chloride?
(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol chloride has a molecular weight of 290.77 g/mol, XLogP of -6.58, 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 chloride is sourced from PubChem (CID 16745262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).