2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole

C9H15ClN2S — CID 65208788

IUPAC2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC(Cl)C(C)(C)C)s1
InChIInChI=1S/C9H15ClN2S/c1-6-11-12-8(13-6)5-7(10)9(2,3)4/h7H,5H2,1-4H3
InChIKeySDUYRLKUTGJXIL-UHFFFAOYSA-N
MW218.75 g/mol
LogP3.04
Rot. Bonds2

About 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole

2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole (PubChem CID 65208788) has the molecular formula C9H15ClN2S and a molecular weight of 218.75 g/mol. Its IUPAC name is 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
PubChem CID65208788
Molecular FormulaC9H15ClN2S
Molecular Weight218.75 g/mol
Exact Mass218.06
IUPAC Name2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC(Cl)C(C)(C)C)s1
InChIInChI=1S/C9H15ClN2S/c1-6-11-12-8(13-6)5-7(10)9(2,3)4/h7H,5H2,1-4H3
InChIKeySDUYRLKUTGJXIL-UHFFFAOYSA-N
XLogP3.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.75
LogP ≤ 53.04
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-(2-chloropropyl)-5-methyl-1,3,4-thiadiazole
CID 65208736
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)propan-2-ol
CID 65208576
2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole
CID 165446217
2-(3-chloro-2,2-dimethylpropyl)-5-methyl-1,3,4-thiadiazole
CID 164661733
2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole
CID 164654249
5-(2-chloro-3,3-dimethylbutyl)-1,2,4-thiadiazole
CID 65280378
1-methyl-2-[(2S)-4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-2-yl]hydrazine
CID 167047306
(5-methyl-1,3,4-thiadiazol-2-yl)methanamine;hydrochloride
CID 11615231
3-amino-2-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-ol
CID 164661717
2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanethiol
CID 45123411
1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylpentan-2-amine
CID 65208119

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole (CID 65208788) is 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(CC(Cl)C(C)(C)C)s1.
What is the InChIKey of 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is SDUYRLKUTGJXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2S/c1-6-11-12-8(13-6)5-7(10)9(2,3)4/h7H,5H2,1-4H3.
What are the key properties of 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 218.75 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 65208788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).