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

C3F3N2S2- — CID 30104101

IUPAC5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate
SMILESFC(F)(F)c1nnc([S-])s1
InChIInChI=1S/C3HF3N2S2/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)/p-1
InChIKeyMYBNRTPEGGJIBD-UHFFFAOYSA-M
MW185.18 g/mol
LogP1.46
Rot. Bonds

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

5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate (PubChem CID 30104101) has the molecular formula C3F3N2S2- and a molecular weight of 185.18 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate
PubChem CID30104101
Molecular FormulaC3F3N2S2-
Molecular Weight185.18 g/mol
Exact Mass184.95
IUPAC Name5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate
SMILESFC(F)(F)c1nnc([S-])s1
InChIInChI=1S/C3HF3N2S2/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)/p-1
InChIKeyMYBNRTPEGGJIBD-UHFFFAOYSA-M
XLogP1.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate?
The IUPAC name of 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate (CID 30104101) is 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate.
What is the SMILES notation for 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate?
The canonical SMILES for 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate is FC(F)(F)c1nnc([S-])s1.
What is the InChIKey of 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate?
The InChIKey is MYBNRTPEGGJIBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C3HF3N2S2/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)/p-1.
What are the key properties of 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate?
5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate has a molecular weight of 185.18 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolate is sourced from PubChem (CID 30104101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).