(2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol

C7H14O2S — CID 89241775

IUPAC(2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol
SMILESC[C@H]1[C@@H](O)[C@H](C)S[C@@H]1CO
InChIInChI=1S/C7H14O2S/c1-4-6(3-8)10-5(2)7(4)9/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyGRDGNCLRSJELGN-XZBKPIIZSA-N
MW162.25 g/mol
LogP0.48
Rot. Bonds1

About (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol

(2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol (PubChem CID 89241775) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol
PubChem CID89241775
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name(2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol
SMILESC[C@H]1[C@@H](O)[C@H](C)S[C@@H]1CO
InChIInChI=1S/C7H14O2S/c1-4-6(3-8)10-5(2)7(4)9/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyGRDGNCLRSJELGN-XZBKPIIZSA-N
XLogP0.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol (CID 89241775) is (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol is C[C@H]1[C@@H](O)[C@H](C)S[C@@H]1CO.
What is the InChIKey of (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol?
The InChIKey is GRDGNCLRSJELGN-XZBKPIIZSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-6(3-8)10-5(2)7(4)9/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1.
What are the key properties of (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol?
(2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol has a molecular weight of 162.25 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol is sourced from PubChem (CID 89241775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).