3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole

C4H3F3N2OS2 — CID 70841976

IUPAC3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole
SMILESCc1nsc(SOC(F)(F)F)n1
InChIInChI=1S/C4H3F3N2OS2/c1-2-8-3(11-9-2)12-10-4(5,6)7/h1H3
InChIKeySSSSETPWUBGYHA-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.39
Rot. Bonds2

About 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole

3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole (PubChem CID 70841976) has the molecular formula C4H3F3N2OS2 and a molecular weight of 216.21 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole
PubChem CID70841976
Molecular FormulaC4H3F3N2OS2
Molecular Weight216.21 g/mol
Exact Mass215.96
IUPAC Name3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole
SMILESCc1nsc(SOC(F)(F)F)n1
InChIInChI=1S/C4H3F3N2OS2/c1-2-8-3(11-9-2)12-10-4(5,6)7/h1H3
InChIKeySSSSETPWUBGYHA-UHFFFAOYSA-N
XLogP2.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole (CID 70841976) is 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole is Cc1nsc(SOC(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole?
The InChIKey is SSSSETPWUBGYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2OS2/c1-2-8-3(11-9-2)12-10-4(5,6)7/h1H3.
What are the key properties of 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole?
3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole has a molecular weight of 216.21 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole is sourced from PubChem (CID 70841976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).