2-hexan-2-yl-1,3,4-thiadiazole

C8H14N2S — CID 91020221

IUPAC2-hexan-2-yl-1,3,4-thiadiazole
SMILESCCCCC(C)c1nncs1
InChIInChI=1S/C8H14N2S/c1-3-4-5-7(2)8-10-9-6-11-8/h6-7H,3-5H2,1-2H3
InChIKeyUWAOUDUHTHUCHG-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.83
Rot. Bonds4

About 2-hexan-2-yl-1,3,4-thiadiazole

2-hexan-2-yl-1,3,4-thiadiazole (PubChem CID 91020221) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-hexan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-hexan-2-yl-1,3,4-thiadiazole
PubChem CID91020221
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-hexan-2-yl-1,3,4-thiadiazole
SMILESCCCCC(C)c1nncs1
InChIInChI=1S/C8H14N2S/c1-3-4-5-7(2)8-10-9-6-11-8/h6-7H,3-5H2,1-2H3
InChIKeyUWAOUDUHTHUCHG-UHFFFAOYSA-N
XLogP2.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hexan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-hexan-2-yl-1,3,4-thiadiazole (CID 91020221) is 2-hexan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-hexan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-hexan-2-yl-1,3,4-thiadiazole is CCCCC(C)c1nncs1.
What is the InChIKey of 2-hexan-2-yl-1,3,4-thiadiazole?
The InChIKey is UWAOUDUHTHUCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-4-5-7(2)8-10-9-6-11-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-hexan-2-yl-1,3,4-thiadiazole?
2-hexan-2-yl-1,3,4-thiadiazole has a molecular weight of 170.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 91020221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).