2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole

C4H3F3N2OS2 — CID 70148707

IUPAC2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCSOc1nnc(C(F)(F)F)s1
InChIInChI=1S/C4H3F3N2OS2/c1-11-10-3-9-8-2(12-3)4(5,6)7/h1H3
InChIKeyGERKQEDSTNSUGE-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.21
Rot. Bonds2

About 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole

2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 70148707) has the molecular formula C4H3F3N2OS2 and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID70148707
Molecular FormulaC4H3F3N2OS2
Molecular Weight216.21 g/mol
Exact Mass215.96
IUPAC Name2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCSOc1nnc(C(F)(F)F)s1
InChIInChI=1S/C4H3F3N2OS2/c1-11-10-3-9-8-2(12-3)4(5,6)7/h1H3
InChIKeyGERKQEDSTNSUGE-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 70148707) is 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole is CSOc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is GERKQEDSTNSUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2OS2/c1-11-10-3-9-8-2(12-3)4(5,6)7/h1H3.
What are the key properties of 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 216.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyloxy-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 70148707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).