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

C17H13F3N2OS2 — CID 100989356

IUPAC2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole
SMILESCSc1nnc(Oc2ccc(C)cc2-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H13F3N2OS2/c1-10-6-7-14(23-15-21-22-16(24-2)25-15)13(8-10)11-4-3-5-12(9-11)17(18,19)20/h3-9H,1-2H3
InChIKeyBTLAVEKOQUJBCB-UHFFFAOYSA-N
MW382.43 g/mol
LogP6.05
Rot. Bonds4

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

2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole (PubChem CID 100989356) has the molecular formula C17H13F3N2OS2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole
PubChem CID100989356
Molecular FormulaC17H13F3N2OS2
Molecular Weight382.43 g/mol
Exact Mass382.04
IUPAC Name2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole
SMILESCSc1nnc(Oc2ccc(C)cc2-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H13F3N2OS2/c1-10-6-7-14(23-15-21-22-16(24-2)25-15)13(8-10)11-4-3-5-12(9-11)17(18,19)20/h3-9H,1-2H3
InChIKeyBTLAVEKOQUJBCB-UHFFFAOYSA-N
XLogP6.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole (CID 100989356) is 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole is CSc1nnc(Oc2ccc(C)cc2-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole?
The InChIKey is BTLAVEKOQUJBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS2/c1-10-6-7-14(23-15-21-22-16(24-2)25-15)13(8-10)11-4-3-5-12(9-11)17(18,19)20/h3-9H,1-2H3.
What are the key properties of 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole has a molecular weight of 382.43 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3,4-thiadiazole is sourced from PubChem (CID 100989356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).