(2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol

C6H12O5S — CID 13309259

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol
SMILESOC[C@@]1(O)SC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O5S/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyVFFBXSDNDMWYPS-ARQDHWQXSA-N
MW196.22 g/mol
LogP-2.50
Rot. Bonds1

About (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol

(2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol (PubChem CID 13309259) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol
PubChem CID13309259
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol
SMILESOC[C@@]1(O)SC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O5S/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyVFFBXSDNDMWYPS-ARQDHWQXSA-N
XLogP-2.50
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol (CID 13309259) is (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol is OC[C@@]1(O)SC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol?
The InChIKey is VFFBXSDNDMWYPS-ARQDHWQXSA-N. The full InChI is InChI=1S/C6H12O5S/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol?
(2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol has a molecular weight of 196.22 g/mol, XLogP of -2.50, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)thiane-2,3,4,5-tetrol is sourced from PubChem (CID 13309259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).