2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole

C8H13ClN2S — CID 165446217

IUPAC2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole
SMILESCCC(CCl)Cc1nnc(C)s1
InChIInChI=1S/C8H13ClN2S/c1-3-7(5-9)4-8-11-10-6(2)12-8/h7H,3-5H2,1-2H3
InChIKeyYJTFQHGZPYNLLF-UHFFFAOYSA-N
MW204.73 g/mol
LogP2.65
Rot. Bonds4

About 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole

2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 165446217) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole
PubChem CID165446217
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC Name2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole
SMILESCCC(CCl)Cc1nnc(C)s1
InChIInChI=1S/C8H13ClN2S/c1-3-7(5-9)4-8-11-10-6(2)12-8/h7H,3-5H2,1-2H3
InChIKeyYJTFQHGZPYNLLF-UHFFFAOYSA-N
XLogP2.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(2-ethylbutyl)-1,3,4-thiadiazole
CID 123339641
2-(2-chloropropyl)-5-methyl-1,3,4-thiadiazole
CID 65208736
1-(5-methyl-1,3,4-thiadiazol-2-yl)propan-2-ol
CID 65208576
2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
CID 65208788
2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole
CID 164654249
3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-amine
CID 65208842
1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylpentan-2-amine
CID 65208119
(5-methyl-1,3,4-thiadiazol-2-yl)methanamine;hydrochloride
CID 11615231
2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole
CID 164661733
ethane;2-ethyl-5-methyl-1,3,4-thiadiazole;formaldehyde
CID 142566157
2-heptyl-5-methyl-1,3,4-thiadiazole
CID 139417384
2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanethiol
CID 45123411

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole (CID 165446217) is 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole is CCC(CCl)Cc1nnc(C)s1.
What is the InChIKey of 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is YJTFQHGZPYNLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2S/c1-3-7(5-9)4-8-11-10-6(2)12-8/h7H,3-5H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole?
2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 204.73 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 165446217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).