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

C8H14N2S — CID 129260173

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

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

2-hexan-3-yl-1,3,4-thiadiazole (PubChem CID 129260173) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-hexan-3-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-hexan-3-yl-1,3,4-thiadiazole
PubChem CID129260173
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-hexan-3-yl-1,3,4-thiadiazole
SMILESCCCC(CC)c1nncs1
InChIInChI=1S/C8H14N2S/c1-3-5-7(4-2)8-10-9-6-11-8/h6-7H,3-5H2,1-2H3
InChIKeyOJJSKYGNQFNTRJ-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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Related Compounds

2-(3-Fluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole
CID 139525069
2-Heptyl-1,3,4-thiadiazole
CID 18997743
2-Cyclohexyl-1,3,4-thiadiazole
CID 19698736
2-(2-Ethylhexyl)-1,3,4-thiadiazole
CID 20427074
2-(2-Propan-2-yloctyl)-1,3,4-thiadiazole
CID 20429659
2-Butan-2-yl-1,3,4-thiadiazole
CID 20466570
2-Butyl-1,3,4-thiadiazole
CID 20551529
2-(2-Methylpropyl)-1,3,4-thiadiazole
CID 20977066
2-(4,4-Dimethylpentyl)-1,3,4-thiadiazole
CID 59842134
2-(4-Ethylcyclohexyl)-1,3,4-thiadiazole
CID 68309407
2-Cyclopentyl-1,3,4-thiadiazole
CID 69048188
2-Pentyl-1,3,4-thiadiazole
CID 69486589

Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yl-1,3,4-thiadiazole?
The IUPAC name of 2-hexan-3-yl-1,3,4-thiadiazole (CID 129260173) is 2-hexan-3-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-hexan-3-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-hexan-3-yl-1,3,4-thiadiazole is CCCC(CC)c1nncs1.
What is the InChIKey of 2-hexan-3-yl-1,3,4-thiadiazole?
The InChIKey is OJJSKYGNQFNTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-5-7(4-2)8-10-9-6-11-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-hexan-3-yl-1,3,4-thiadiazole?
2-hexan-3-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-3-yl-1,3,4-thiadiazole is sourced from PubChem (CID 129260173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).