2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole

C5H5ClF2N2S — CID 130635213

IUPAC2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole
SMILESCC(F)(F)c1nnc(CCl)s1
InChIInChI=1S/C5H5ClF2N2S/c1-5(7,8)4-10-9-3(2-6)11-4/h2H2,1H3
InChIKeyAQKVSLFWZNZKDX-UHFFFAOYSA-N
MW198.62 g/mol
LogP2.39
Rot. Bonds2

About 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole

2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole (PubChem CID 130635213) has the molecular formula C5H5ClF2N2S and a molecular weight of 198.62 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole
PubChem CID130635213
Molecular FormulaC5H5ClF2N2S
Molecular Weight198.62 g/mol
Exact Mass197.98
IUPAC Name2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole
SMILESCC(F)(F)c1nnc(CCl)s1
InChIInChI=1S/C5H5ClF2N2S/c1-5(7,8)4-10-9-3(2-6)11-4/h2H2,1H3
InChIKeyAQKVSLFWZNZKDX-UHFFFAOYSA-N
XLogP2.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-Butyl-5-chloromethyl-1,3,4-thiadiazole
CID 2757264
2-(Chloromethyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 21698281
2-(Chloromethyl)-5-(propan-2-yl)-1,3,4-thiadiazole
CID 23462299
2-(Chloromethyl)-5-ethyl-1,3,4-thiadiazole
CID 23462341
2-Propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 20605525
2-[Chloro(difluoro)methyl]-5-methyl-1,3,4-thiadiazole
CID 59049210
2-Ethyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 59964275
2-(Chloromethyl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 65695824
2-Methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazole
CID 89178708
2-(1,1-Difluoroethyl)-5-methyl-1,3,4-thiadiazole
CID 89890720
2-(Difluoromethyl)-5-ethyl-1,3,4-thiadiazole
CID 155399868
Ethane;2-ethyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 159298743

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole (CID 130635213) is 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole is CC(F)(F)c1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole?
The InChIKey is AQKVSLFWZNZKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2S/c1-5(7,8)4-10-9-3(2-6)11-4/h2H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole has a molecular weight of 198.62 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 130635213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).