2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole

C12H11F3N2S3 — CID 47124469

IUPAC2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H11F3N2S3/c1-2-18-10-16-17-11(20-10)19-7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyUZWWOBWTDRRXII-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.96
Rot. Bonds5

About 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole

2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47124469) has the molecular formula C12H11F3N2S3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID47124469
Molecular FormulaC12H11F3N2S3
Molecular Weight336.43 g/mol
Exact Mass336.00
IUPAC Name2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H11F3N2S3/c1-2-18-10-16-17-11(20-10)19-7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyUZWWOBWTDRRXII-UHFFFAOYSA-N
XLogP4.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-Bis(benzylsulfanyl)-1,3,4-thiadiazole
CID 562783
2,5-Bis((4-fluorobenzyl)thio)-1,3,4-thiadiazole
CID 1598096
4-Fluorobenzyl 5-methyl-1,3,4-thiadiazol-2-yl sulfide
CID 573249
5-{[(4-Methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 693296
2-((3-Fluorobenzyl)thio)-5-((4-fluorobenzyl)thio)-1,3,4-thiadiazole
CID 1558702
2-(Benzylthio)-5-(cinnamylthio)-1,3,4-thiadiazole
CID 1860927
2-((2-Fluorobenzyl)thio)-5-((4-fluorobenzyl)thio)-1,3,4-thiadiazole
CID 1981799
5-[(4-Fluorophenyl)methylthio]-2-(phenylmethylthio)-1,3,4-thiadiazole
CID 671285
2-Benzylsulfanyl-5-methyl-1,3,4-thiadiazole
CID 5158218
2,5-Bis[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazole
CID 3285838
5-[[4-(Trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8094254
2-(Benzylthio)-5-((4-methylbenzyl)thio)-1,3,4-thiadiazole
CID 1828668

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole (CID 47124469) is 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole is CCSc1nnc(SCc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is UZWWOBWTDRRXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S3/c1-2-18-10-16-17-11(20-10)19-7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 336.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47124469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).