3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole

C9H12F3N3S2 — CID 58792132

IUPAC3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCSc1nsc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C9H12F3N3S2/c1-16-7-13-8(17-14-7)15-4-2-3-6(5-15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyBOLFSZMKKIPOGW-UHFFFAOYSA-N
MW283.34 g/mol
LogP3.04
Rot. Bonds2

About 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole

3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 58792132) has the molecular formula C9H12F3N3S2 and a molecular weight of 283.34 g/mol. Its IUPAC name is 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID58792132
Molecular FormulaC9H12F3N3S2
Molecular Weight283.34 g/mol
Exact Mass283.04
IUPAC Name3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCSc1nsc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C9H12F3N3S2/c1-16-7-13-8(17-14-7)15-4-2-3-6(5-15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyBOLFSZMKKIPOGW-UHFFFAOYSA-N
XLogP3.04
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole (CID 58792132) is 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole is CSc1nsc(N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is BOLFSZMKKIPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S2/c1-16-7-13-8(17-14-7)15-4-2-3-6(5-15)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 283.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 58792132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).