5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione

C10H7F3N2O2S2 — CID 141471132

IUPAC5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)Oc1ccc(OCc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H7F3N2O2S2/c11-10(12,13)17-7-3-1-6(2-4-7)16-5-8-14-15-9(18)19-8/h1-4H,5H2,(H,15,18)
InChIKeyZMGMPXNHTXCHKH-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.68
Rot. Bonds4

About 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione

5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 141471132) has the molecular formula C10H7F3N2O2S2 and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID141471132
Molecular FormulaC10H7F3N2O2S2
Molecular Weight308.31 g/mol
Exact Mass307.99
IUPAC Name5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)Oc1ccc(OCc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H7F3N2O2S2/c11-10(12,13)17-7-3-1-6(2-4-7)16-5-8-14-15-9(18)19-8/h1-4H,5H2,(H,15,18)
InChIKeyZMGMPXNHTXCHKH-UHFFFAOYSA-N
XLogP3.68
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione (CID 141471132) is 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)Oc1ccc(OCc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZMGMPXNHTXCHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S2/c11-10(12,13)17-7-3-1-6(2-4-7)16-5-8-14-15-9(18)19-8/h1-4H,5H2,(H,15,18).
What are the key properties of 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione?
5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 308.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 141471132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).