2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole

C11H9F3N2OS2 — CID 47152405

IUPAC2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(SCc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C11H9F3N2OS2/c1-7-15-16-10(19-7)18-6-8-2-4-9(5-3-8)17-11(12,13)14/h2-5H,6H2,1H3
InChIKeyBGMQBBUAEKSMCF-UHFFFAOYSA-N
MW306.33 g/mol
LogP4.04
Rot. Bonds4

About 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole

2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47152405) has the molecular formula C11H9F3N2OS2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID47152405
Molecular FormulaC11H9F3N2OS2
Molecular Weight306.33 g/mol
Exact Mass306.01
IUPAC Name2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(SCc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C11H9F3N2OS2/c1-7-15-16-10(19-7)18-6-8-2-4-9(5-3-8)17-11(12,13)14/h2-5H,6H2,1H3
InChIKeyBGMQBBUAEKSMCF-UHFFFAOYSA-N
XLogP4.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole (CID 47152405) is 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole is Cc1nnc(SCc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is BGMQBBUAEKSMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS2/c1-7-15-16-10(19-7)18-6-8-2-4-9(5-3-8)17-11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 306.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47152405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).