2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole

C10H7F3N2O2S2 — CID 22084327

IUPAC2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)c2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C10H7F3N2O2S2/c1-6-2-4-7(5-3-6)19(16,17)9-15-14-8(18-9)10(11,12)13/h2-5H,1H3
InChIKeyAXCCZRFYTIGVFF-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.70
Rot. Bonds2

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

2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 22084327) has the molecular formula C10H7F3N2O2S2 and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID22084327
Molecular FormulaC10H7F3N2O2S2
Molecular Weight308.31 g/mol
Exact Mass307.99
IUPAC Name2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)c2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C10H7F3N2O2S2/c1-6-2-4-7(5-3-6)19(16,17)9-15-14-8(18-9)10(11,12)13/h2-5H,1H3
InChIKeyAXCCZRFYTIGVFF-UHFFFAOYSA-N
XLogP2.70
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 561402
2-(3,5-Dimethylbenzene-1-sulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 20322887
2-(Naphthalene-2-sulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 54335018
2-(2-Phenylethenesulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 70621573
2-(Benzenesulfinyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 141336300
2-[(E)-2-phenylethenyl]sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 20322884
3-[5-(Trifluoromethyl)-1,3,4-thiadiazole-2-sulfonyl]benzonitrile
CID 71384558
2-(Trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1,3,4-thiadiazole
CID 71384577
2-[4-(Difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole
CID 133424770
2-[(4-Tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole
CID 167766009
2-Methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole
CID 157196426
CID 167710565
CID 167710565

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 22084327) is 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole is Cc1ccc(S(=O)(=O)c2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is AXCCZRFYTIGVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S2/c1-6-2-4-7(5-3-6)19(16,17)9-15-14-8(18-9)10(11,12)13/h2-5H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 308.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 22084327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).