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

C9H16N2S — CID 122497327

IUPAC2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CCC(C)(C)C)s1
InChIInChI=1S/C9H16N2S/c1-7-10-11-8(12-7)5-6-9(2,3)4/h5-6H2,1-4H3
InChIKeyWCGDXIFZSYTZGI-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.83
Rot. Bonds2

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

2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole (PubChem CID 122497327) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
PubChem CID122497327
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CCC(C)(C)C)s1
InChIInChI=1S/C9H16N2S/c1-7-10-11-8(12-7)5-6-9(2,3)4/h5-6H2,1-4H3
InChIKeyWCGDXIFZSYTZGI-UHFFFAOYSA-N
XLogP2.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Di-tert-butyl-1,3,4-thiadiazole
CID 13448364
2,5-Dibutyl-1,3,4-thiadiazole
CID 12639665
2,5-Dihexyl-1,3,4-thiadiazole
CID 12639666
2-(2,2-Dimethylpropyl)-5-(1-fluoroethyl)-1,3,4-thiadiazole
CID 157242747
2-Methyl-5-(3-methylpentan-3-yl)-1,3,4-thiadiazole
CID 21365760
2-Methyl-5-(2-methylbutan-2-yl)-1,3,4-thiadiazole
CID 54363891
2,2,4-Trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol
CID 57325166
2-Cyclopropyl-5-(2,2-dimethylpropyl)-1,3,4-thiadiazole
CID 57742942
2-[(2S)-3,3-dimethylbutan-2-yl]-5-methyl-1,3,4-thiadiazole
CID 58051722
2-[(2R)-3,3-dimethylbutan-2-yl]-5-methyl-1,3,4-thiadiazole
CID 58051756
2-(3,3-Dimethylbutan-2-yl)-5-methyl-1,3,4-thiadiazole
CID 58403046
2-Tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole
CID 58810147

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole (CID 122497327) is 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(CCC(C)(C)C)s1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is WCGDXIFZSYTZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-7-10-11-8(12-7)5-6-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 122497327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).