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

C3H2ClIN2S — CID 133056070

IUPAC2-(chloromethyl)-5-iodo-1,3,4-thiadiazole
SMILESClCc1nnc(I)s1
InChIInChI=1S/C3H2ClIN2S/c4-1-2-6-7-3(5)8-2/h1H2
InChIKeyNPHGTVJMPWGBTM-UHFFFAOYSA-N
MW260.49 g/mol
LogP1.88
Rot. Bonds1

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

2-(chloromethyl)-5-iodo-1,3,4-thiadiazole (PubChem CID 133056070) has the molecular formula C3H2ClIN2S and a molecular weight of 260.49 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1,3,4-thiadiazole
PubChem CID133056070
Molecular FormulaC3H2ClIN2S
Molecular Weight260.49 g/mol
Exact Mass259.87
IUPAC Name2-(chloromethyl)-5-iodo-1,3,4-thiadiazole
SMILESClCc1nnc(I)s1
InChIInChI=1S/C3H2ClIN2S/c4-1-2-6-7-3(5)8-2/h1H2
InChIKeyNPHGTVJMPWGBTM-UHFFFAOYSA-N
XLogP1.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-(2-methylpropyl)-1,3,4-thiadiazole
CID 63383460
2-iodo-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558163
2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole
CID 80618712
2-(chloromethyl)-5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazole
CID 103406706
N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline
CID 23462298
2-(chloromethyl)-5-(3-methylpyrazol-1-yl)-1,3,4-thiadiazole
CID 80619488
2-(chloromethyl)-5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazole
CID 106754395
2-(2-chlorofuran-3-yl)-5-(chloromethyl)-1,3,4-thiadiazole
CID 106690457
2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole
CID 80618393
2-iodo-5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazole
CID 63383570
2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole
CID 103284550
2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole
CID 80618575

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole (CID 133056070) is 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole is ClCc1nnc(I)s1.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole?
The InChIKey is NPHGTVJMPWGBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClIN2S/c4-1-2-6-7-3(5)8-2/h1H2.
What are the key properties of 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole?
2-(chloromethyl)-5-iodo-1,3,4-thiadiazole has a molecular weight of 260.49 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1,3,4-thiadiazole is sourced from PubChem (CID 133056070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).