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

C7H11F3O2S — CID 70896962

IUPAC(2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol
SMILESC[C@@H]1S[C@H](CO)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-4-6(12,7(8,9)10)2-5(3-11)13-4/h4-5,11-12H,2-3H2,1H3/t4-,5-,6+/m0/s1
InChIKeyJRVHCPHHSBUXOK-HCWXCVPCSA-N
MW216.22 g/mol
LogP1.17
Rot. Bonds1

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

(2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol (PubChem CID 70896962) has the molecular formula C7H11F3O2S and a molecular weight of 216.22 g/mol. Its IUPAC name is (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol
PubChem CID70896962
Molecular FormulaC7H11F3O2S
Molecular Weight216.22 g/mol
Exact Mass216.04
IUPAC Name(2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol
SMILESC[C@@H]1S[C@H](CO)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-4-6(12,7(8,9)10)2-5(3-11)13-4/h4-5,11-12H,2-3H2,1H3/t4-,5-,6+/m0/s1
InChIKeyJRVHCPHHSBUXOK-HCWXCVPCSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4R,5S)-4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol
CID 59796262
(2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol
CID 59796286
(2S,3S,4S,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-methylthiolane-3,4-diol
CID 59796327
[(2S,4R,5S)-5-methyl-4-(trifluoromethyl)thiolan-2-yl]methanol
CID 68034780
(2S,3S,5S)-3-(fluoromethyl)-5-(hydroxymethyl)-2-methylthiolan-3-ol
CID 68034795
4-Fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol
CID 72564273
[(2S,4R,5S)-4-(fluoromethyl)-5-methylthiolan-2-yl]methanol
CID 89078257
[(2S,3S,4R,5S)-4-fluoro-3,5-dimethylthiolan-2-yl]methanol
CID 89109116
(4-Fluoro-4,5-dimethylthiolan-2-yl)methanol
CID 90982455
(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-ol
CID 118119109
(4S,5S)-5-ethyl-3,3-difluoro-4-methylthiolan-2-ol
CID 118119213
2-[5-(Trifluoromethyl)thiolan-3-yl]ethanol
CID 169666439

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol?
The IUPAC name of (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol (CID 70896962) is (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol.
What is the SMILES notation for (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol?
The canonical SMILES for (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol is C[C@@H]1S[C@H](CO)C[C@]1(O)C(F)(F)F.
What is the InChIKey of (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol?
The InChIKey is JRVHCPHHSBUXOK-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H11F3O2S/c1-4-6(12,7(8,9)10)2-5(3-11)13-4/h4-5,11-12H,2-3H2,1H3/t4-,5-,6+/m0/s1.
What are the key properties of (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol?
(2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol has a molecular weight of 216.22 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol is sourced from PubChem (CID 70896962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).