2-(2-methylhexan-2-yl)-1,3,4-thiadiazole

C9H16N2S — CID 91496089

IUPAC2-(2-methylhexan-2-yl)-1,3,4-thiadiazole
SMILESCCCCC(C)(C)c1nncs1
InChIInChI=1S/C9H16N2S/c1-4-5-6-9(2,3)8-11-10-7-12-8/h7H,4-6H2,1-3H3
InChIKeyDKOKYAAFMNUIFL-UHFFFAOYSA-N
MW184.31 g/mol
LogP3.01
Rot. Bonds4

About 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole

2-(2-methylhexan-2-yl)-1,3,4-thiadiazole (PubChem CID 91496089) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-methylhexan-2-yl)-1,3,4-thiadiazole
PubChem CID91496089
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-(2-methylhexan-2-yl)-1,3,4-thiadiazole
SMILESCCCCC(C)(C)c1nncs1
InChIInChI=1S/C9H16N2S/c1-4-5-6-9(2,3)8-11-10-7-12-8/h7H,4-6H2,1-3H3
InChIKeyDKOKYAAFMNUIFL-UHFFFAOYSA-N
XLogP3.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole (CID 91496089) is 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole is CCCCC(C)(C)c1nncs1.
What is the InChIKey of 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole?
The InChIKey is DKOKYAAFMNUIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-4-5-6-9(2,3)8-11-10-7-12-8/h7H,4-6H2,1-3H3.
What are the key properties of 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole?
2-(2-methylhexan-2-yl)-1,3,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylhexan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 91496089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).