(2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol

C8H17O4S+ — CID 11415613

IUPAC(2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol
SMILESC[S+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CCO
InChIInChI=1S/C8H17O4S/c1-13-4-5(10)7(11)8(12)6(13)2-3-9/h5-12H,2-4H2,1H3/q+1/t5-,6+,7+,8+,13?/m1/s1
InChIKeyMUZGOALPYUYSPB-GNRXSVNLSA-N
MW209.29 g/mol
LogP-1.92
Rot. Bonds2

About (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol

(2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol (PubChem CID 11415613) has the molecular formula C8H17O4S+ and a molecular weight of 209.29 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol
PubChem CID11415613
Molecular FormulaC8H17O4S+
Molecular Weight209.29 g/mol
Exact Mass209.08
IUPAC Name(2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol
SMILESC[S+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CCO
InChIInChI=1S/C8H17O4S/c1-13-4-5(10)7(11)8(12)6(13)2-3-9/h5-12H,2-4H2,1H3/q+1/t5-,6+,7+,8+,13?/m1/s1
InChIKeyMUZGOALPYUYSPB-GNRXSVNLSA-N
XLogP-1.92
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol (CID 11415613) is (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol is C[S+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CCO.
What is the InChIKey of (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol?
The InChIKey is MUZGOALPYUYSPB-GNRXSVNLSA-N. The full InChI is InChI=1S/C8H17O4S/c1-13-4-5(10)7(11)8(12)6(13)2-3-9/h5-12H,2-4H2,1H3/q+1/t5-,6+,7+,8+,13?/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol?
(2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol has a molecular weight of 209.29 g/mol, XLogP of -1.92, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol is sourced from PubChem (CID 11415613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).