2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole

C12H11F3N2O2S2 — CID 141471130

IUPAC2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole
SMILESCCSc1nnc(COc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C12H11F3N2O2S2/c1-2-20-11-17-16-10(21-11)7-18-8-3-5-9(6-4-8)19-12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyNYXQCALIRVPWMA-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.13
Rot. Bonds6

About 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole

2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole (PubChem CID 141471130) has the molecular formula C12H11F3N2O2S2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole
PubChem CID141471130
Molecular FormulaC12H11F3N2O2S2
Molecular Weight336.36 g/mol
Exact Mass336.02
IUPAC Name2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole
SMILESCCSc1nnc(COc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C12H11F3N2O2S2/c1-2-20-11-17-16-10(21-11)7-18-8-3-5-9(6-4-8)19-12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyNYXQCALIRVPWMA-UHFFFAOYSA-N
XLogP4.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614512
2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 151802827
N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonohydrazide
CID 68654000
[5-[(4-propoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613610
2-cyclopropyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-1,3,4-thiadiazole
CID 18950763
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 700874
2-ethylsulfanyl-5-propyl-1,3,4-thiadiazole
CID 59817036
5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607851
5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
CID 60613869
2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
CID 47124469
2-chloro-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole
CID 80611604

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole (CID 141471130) is 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole is CCSc1nnc(COc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole?
The InChIKey is NYXQCALIRVPWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S2/c1-2-20-11-17-16-10(21-11)7-18-8-3-5-9(6-4-8)19-12(13,14)15/h3-6H,2,7H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole?
2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole has a molecular weight of 336.36 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 141471130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).