(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one

C5H8O4S — CID 10352025

IUPAC(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one
SMILESO=C1S[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C5H8O4S/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4+/m0/s1
InChIKeyLBYZYDJBSMPDCJ-PZGQECOJSA-N
MW164.18 g/mol
LogP-1.66
Rot. Bonds1

About (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one

(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one (PubChem CID 10352025) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one
PubChem CID10352025
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one
SMILESO=C1S[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C5H8O4S/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4+/m0/s1
InChIKeyLBYZYDJBSMPDCJ-PZGQECOJSA-N
XLogP-1.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one?
The IUPAC name of (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one (CID 10352025) is (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one.
What is the SMILES notation for (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one?
The canonical SMILES for (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one is O=C1S[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one?
The InChIKey is LBYZYDJBSMPDCJ-PZGQECOJSA-N. The full InChI is InChI=1S/C5H8O4S/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4+/m0/s1.
What are the key properties of (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one?
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one has a molecular weight of 164.18 g/mol, XLogP of -1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one is sourced from PubChem (CID 10352025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).