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

C9H7FN2OS2 — CID 141367887

IUPAC5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(OCc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H7FN2OS2/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(14)15-8/h1-4H,5H2,(H,12,14)
InChIKeyDAEUJQBUHIMZPS-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.92
Rot. Bonds3

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

5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 141367887) has the molecular formula C9H7FN2OS2 and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID141367887
Molecular FormulaC9H7FN2OS2
Molecular Weight242.30 g/mol
Exact Mass242.00
IUPAC Name5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(OCc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H7FN2OS2/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(14)15-8/h1-4H,5H2,(H,12,14)
InChIKeyDAEUJQBUHIMZPS-UHFFFAOYSA-N
XLogP2.92
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.92
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

5-{[(2-Phenoxyethyl)thio]methyl}-1,3,4-oxadiazole-2-thiol
CID 2821514
5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione
CID 2725881
5-(Phenoxymethyl)-1,3,4-oxadiazole-2-thiol
CID 716712
5-[(4-Fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2060059
5-[1-(4-Fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thiol
CID 3473066
[(E)-(1-methyl-2-phenoxy-ethylidene)amino]thiourea
CID 9569903
[(E)-3-(4-fluorophenoxy)butan-2-ylideneamino]thiourea
CID 76310840
5-[(2-Fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2404999
5-[1-(2-Fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thiol
CID 3853976
5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141471118
5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141471132
5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 170565164

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione (CID 141367887) is 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione is Fc1ccc(OCc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DAEUJQBUHIMZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2OS2/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(14)15-8/h1-4H,5H2,(H,12,14).
What are the key properties of 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 242.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 141367887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).