3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile

C10H4F3N3O2S2 — CID 71384558

IUPAC3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C10H4F3N3O2S2/c11-10(12,13)8-15-16-9(19-8)20(17,18)7-3-1-2-6(4-7)5-14/h1-4H
InChIKeyUGDJPDONFRENKK-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.26
Rot. Bonds2

About 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile

3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile (PubChem CID 71384558) has the molecular formula C10H4F3N3O2S2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile
PubChem CID71384558
Molecular FormulaC10H4F3N3O2S2
Molecular Weight319.29 g/mol
Exact Mass318.97
IUPAC Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C10H4F3N3O2S2/c11-10(12,13)8-15-16-9(19-8)20(17,18)7-3-1-2-6(4-7)5-14/h1-4H
InChIKeyUGDJPDONFRENKK-UHFFFAOYSA-N
XLogP2.26
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile (CID 71384558) is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)c2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile?
The InChIKey is UGDJPDONFRENKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O2S2/c11-10(12,13)8-15-16-9(19-8)20(17,18)7-3-1-2-6(4-7)5-14/h1-4H.
What are the key properties of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile?
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile has a molecular weight of 319.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 71384558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).