(2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol

C6H9F3O2S — CID 86298584

IUPAC(2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol
SMILESOC[C@@H]1S[C@@H](C(F)(F)F)C[C@@H]1O
InChIInChI=1S/C6H9F3O2S/c7-6(8,9)5-1-3(11)4(2-10)12-5/h3-5,10-11H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyVXKQSUHEDPDDSK-VAYJURFESA-N
MW202.20 g/mol
LogP0.78
Rot. Bonds1

About (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol

(2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol (PubChem CID 86298584) has the molecular formula C6H9F3O2S and a molecular weight of 202.20 g/mol. Its IUPAC name is (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol
PubChem CID86298584
Molecular FormulaC6H9F3O2S
Molecular Weight202.20 g/mol
Exact Mass202.03
IUPAC Name(2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol
SMILESOC[C@@H]1S[C@@H](C(F)(F)F)C[C@@H]1O
InChIInChI=1S/C6H9F3O2S/c7-6(8,9)5-1-3(11)4(2-10)12-5/h3-5,10-11H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyVXKQSUHEDPDDSK-VAYJURFESA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol?
The IUPAC name of (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol (CID 86298584) is (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol?
The canonical SMILES for (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol is OC[C@@H]1S[C@@H](C(F)(F)F)C[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol?
The InChIKey is VXKQSUHEDPDDSK-VAYJURFESA-N. The full InChI is InChI=1S/C6H9F3O2S/c7-6(8,9)5-1-3(11)4(2-10)12-5/h3-5,10-11H,1-2H2/t3-,4-,5+/m0/s1.
What are the key properties of (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol?
(2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol has a molecular weight of 202.20 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-(hydroxymethyl)-5-(trifluoromethyl)thiolan-3-ol is sourced from PubChem (CID 86298584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).