2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole

C13H7F3N2O2S2 — CID 54335018

IUPAC2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESO=S(=O)(c1ccc2ccccc2c1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H7F3N2O2S2/c14-13(15,16)11-17-18-12(21-11)22(19,20)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKeyTUVSHWBUMIPCCQ-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.54
Rot. Bonds2

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

2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 54335018) has the molecular formula C13H7F3N2O2S2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID54335018
Molecular FormulaC13H7F3N2O2S2
Molecular Weight344.34 g/mol
Exact Mass343.99
IUPAC Name2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESO=S(=O)(c1ccc2ccccc2c1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H7F3N2O2S2/c14-13(15,16)11-17-18-12(21-11)22(19,20)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKeyTUVSHWBUMIPCCQ-UHFFFAOYSA-N
XLogP3.54
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 54335018) is 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole is O=S(=O)(c1ccc2ccccc2c1)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is TUVSHWBUMIPCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S2/c14-13(15,16)11-17-18-12(21-11)22(19,20)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H.
What are the key properties of 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 344.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 54335018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).