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

C9H5F3N2S2 — CID 18709109

IUPAC5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H5F3N2S2/c10-9(11,12)6-3-1-5(2-4-6)7-13-14-8(15)16-7/h1-4H,(H,14,15)
InChIKeyDXXJSDYOFMQFKL-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.89
Rot. Bonds1

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

5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 18709109) has the molecular formula C9H5F3N2S2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID18709109
Molecular FormulaC9H5F3N2S2
Molecular Weight262.28 g/mol
Exact Mass261.98
IUPAC Name5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H5F3N2S2/c10-9(11,12)6-3-1-5(2-4-6)7-13-14-8(15)16-7/h1-4H,(H,14,15)
InChIKeyDXXJSDYOFMQFKL-UHFFFAOYSA-N
XLogP3.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione (CID 18709109) is 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)c1ccc(-c2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DXXJSDYOFMQFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2S2/c10-9(11,12)6-3-1-5(2-4-6)7-13-14-8(15)16-7/h1-4H,(H,14,15).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 262.28 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18709109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).