2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C11H7F3N2O2S2 — CID 70621573

IUPAC2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESO=S(=O)(C=Cc1ccccc1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H7F3N2O2S2/c12-11(13,14)9-15-16-10(19-9)20(17,18)7-6-8-4-2-1-3-5-8/h1-7H
InChIKeySMMBULZIKPNSTC-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.00
Rot. Bonds3

About 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 70621573) has the molecular formula C11H7F3N2O2S2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID70621573
Molecular FormulaC11H7F3N2O2S2
Molecular Weight320.32 g/mol
Exact Mass319.99
IUPAC Name2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESO=S(=O)(C=Cc1ccccc1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H7F3N2O2S2/c12-11(13,14)9-15-16-10(19-9)20(17,18)7-6-8-4-2-1-3-5-8/h1-7H
InChIKeySMMBULZIKPNSTC-UHFFFAOYSA-N
XLogP3.00
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 70621573) is 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole is O=S(=O)(C=Cc1ccccc1)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is SMMBULZIKPNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S2/c12-11(13,14)9-15-16-10(19-9)20(17,18)7-6-8-4-2-1-3-5-8/h1-7H.
What are the key properties of 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 320.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethenylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 70621573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).