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

C10H7F3N2OS2 — CID 141471118

IUPAC5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(OCc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H7F3N2OS2/c11-10(12,13)6-1-3-7(4-2-6)16-5-8-14-15-9(17)18-8/h1-4H,5H2,(H,15,17)
InChIKeyFQPXUTYUZAGJKT-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.80
Rot. Bonds3

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

5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 141471118) has the molecular formula C10H7F3N2OS2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID141471118
Molecular FormulaC10H7F3N2OS2
Molecular Weight292.31 g/mol
Exact Mass292.00
IUPAC Name5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(OCc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H7F3N2OS2/c11-10(12,13)6-1-3-7(4-2-6)16-5-8-14-15-9(17)18-8/h1-4H,5H2,(H,15,17)
InChIKeyFQPXUTYUZAGJKT-UHFFFAOYSA-N
XLogP3.80
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 10063752
N-[[5-[[4-(trifluoromethyl)phenoxy]methyl]thiophen-2-yl]methyl]ethanamine
CID 107557974
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
1-ethyl-2-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509620
4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine
CID 62195183
4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
CID 3783532
5-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole
CID 117187958
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 51142621
N-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]pyridin-2-amine
CID 62464814
5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione
CID 18707734
1-(methoxymethoxy)-4-(trifluoromethyl)benzene
CID 11009076
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione (CID 141471118) is 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)c1ccc(OCc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is FQPXUTYUZAGJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2OS2/c11-10(12,13)6-1-3-7(4-2-6)16-5-8-14-15-9(17)18-8/h1-4H,5H2,(H,15,17).
What are the key properties of 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione?
5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 292.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 141471118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).