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

C8H17ClO5S — CID 52938731

IUPAC(2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESOC[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C8H17O5S.ClH/c9-1-5(11)3-14-4-6(12)8(13)7(14)2-10;/h5-13H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8-,14?;/m0./s1
InChIKeyPWHLBCGJJAIRKH-PDOJHFEHSA-M
MW260.74 g/mol
LogP-5.94
Rot. Bonds4

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

(2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 52938731) has the molecular formula C8H17ClO5S and a molecular weight of 260.74 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID52938731
Molecular FormulaC8H17ClO5S
Molecular Weight260.74 g/mol
Exact Mass260.05
IUPAC Name(2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESOC[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C8H17O5S.ClH/c9-1-5(11)3-14-4-6(12)8(13)7(14)2-10;/h5-13H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8-,14?;/m0./s1
InChIKeyPWHLBCGJJAIRKH-PDOJHFEHSA-M
XLogP-5.94
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 5-5.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 52938731) is (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is OC[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-].
What is the InChIKey of (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is PWHLBCGJJAIRKH-PDOJHFEHSA-M. The full InChI is InChI=1S/C8H17O5S.ClH/c9-1-5(11)3-14-4-6(12)8(13)7(14)2-10;/h5-13H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8-,14?;/m0./s1.
What are the key properties of (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
(2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 260.74 g/mol, XLogP of -5.94, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[(2S)-2,3-dihydroxypropyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 52938731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).