(2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

C6H4F6N2OS2 — CID 99823865

IUPAC(2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESO[C@H](CSc1nnc(C(F)(F)F)s1)C(F)(F)F
InChIInChI=1S/C6H4F6N2OS2/c7-5(8,9)2(15)1-16-4-14-13-3(17-4)6(10,11)12/h2,15H,1H2/t2-/m1/s1
InChIKeyKZNZVGUCDYFFKF-UWTATZPHSA-N
MW298.23 g/mol
LogP2.57
Rot. Bonds3

About (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 99823865) has the molecular formula C6H4F6N2OS2 and a molecular weight of 298.23 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
PubChem CID99823865
Molecular FormulaC6H4F6N2OS2
Molecular Weight298.23 g/mol
Exact Mass297.97
IUPAC Name(2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESO[C@H](CSc1nnc(C(F)(F)F)s1)C(F)(F)F
InChIInChI=1S/C6H4F6N2OS2/c7-5(8,9)2(15)1-16-4-14-13-3(17-4)6(10,11)12/h2,15H,1H2/t2-/m1/s1
InChIKeyKZNZVGUCDYFFKF-UWTATZPHSA-N
XLogP2.57
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (CID 99823865) is (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is O[C@H](CSc1nnc(C(F)(F)F)s1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The InChIKey is KZNZVGUCDYFFKF-UWTATZPHSA-N. The full InChI is InChI=1S/C6H4F6N2OS2/c7-5(8,9)2(15)1-16-4-14-13-3(17-4)6(10,11)12/h2,15H,1H2/t2-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 298.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 99823865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).