2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium

C5H6F3N2S+ — CID 22980775

IUPAC2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium
SMILESCc1s[n+](C)nc1C(F)(F)F
InChIInChI=1S/C5H6F3N2S/c1-3-4(5(6,7)8)9-10(2)11-3/h1-2H3/q+1
InChIKeyBVPYINZFLPUUBK-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.29
Rot. Bonds

About 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium

2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium (PubChem CID 22980775) has the molecular formula C5H6F3N2S+ and a molecular weight of 183.18 g/mol. Its IUPAC name is 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium.

Molecular Properties

Compound Name2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium
PubChem CID22980775
Molecular FormulaC5H6F3N2S+
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium
SMILESCc1s[n+](C)nc1C(F)(F)F
InChIInChI=1S/C5H6F3N2S/c1-3-4(5(6,7)8)9-10(2)11-3/h1-2H3/q+1
InChIKeyBVPYINZFLPUUBK-UHFFFAOYSA-N
XLogP1.29
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium?
The IUPAC name of 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium (CID 22980775) is 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium.
What is the SMILES notation for 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium?
The canonical SMILES for 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium is Cc1s[n+](C)nc1C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium?
The InChIKey is BVPYINZFLPUUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N2S/c1-3-4(5(6,7)8)9-10(2)11-3/h1-2H3/q+1.
What are the key properties of 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium?
2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium has a molecular weight of 183.18 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(trifluoromethyl)thiadiazol-2-ium is sourced from PubChem (CID 22980775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).