(2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol

C7H11F3O3S — CID 59796286

IUPAC(2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol
SMILESC[C@@H]1S[C@H](CO)[C@@H](O)[C@]1(O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-3-6(13,7(8,9)10)5(12)4(2-11)14-3/h3-5,11-13H,2H2,1H3/t3-,4+,5+,6-/m0/s1
InChIKeyQRJCBZXZHHNCMU-KCDKBNATSA-N
MW232.22 g/mol
LogP0.14
Rot. Bonds1

About (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol

(2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol (PubChem CID 59796286) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol
PubChem CID59796286
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name(2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol
SMILESC[C@@H]1S[C@H](CO)[C@@H](O)[C@]1(O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-3-6(13,7(8,9)10)5(12)4(2-11)14-3/h3-5,11-13H,2H2,1H3/t3-,4+,5+,6-/m0/s1
InChIKeyQRJCBZXZHHNCMU-KCDKBNATSA-N
XLogP0.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol (CID 59796286) is (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol is C[C@@H]1S[C@H](CO)[C@@H](O)[C@]1(O)C(F)(F)F.
What is the InChIKey of (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol?
The InChIKey is QRJCBZXZHHNCMU-KCDKBNATSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-3-6(13,7(8,9)10)5(12)4(2-11)14-3/h3-5,11-13H,2H2,1H3/t3-,4+,5+,6-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol?
(2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol has a molecular weight of 232.22 g/mol, XLogP of 0.14, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol is sourced from PubChem (CID 59796286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).