3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile

C9H11N3OS — CID 15359601

IUPAC3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile
SMILESCCCCC(=O)Cc1nsc(C#N)n1
InChIInChI=1S/C9H11N3OS/c1-2-3-4-7(13)5-8-11-9(6-10)14-12-8/h2-5H2,1H3
InChIKeyGIHNLGZXLFPMBR-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.71
Rot. Bonds5

About 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile

3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile (PubChem CID 15359601) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile
PubChem CID15359601
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile
SMILESCCCCC(=O)Cc1nsc(C#N)n1
InChIInChI=1S/C9H11N3OS/c1-2-3-4-7(13)5-8-11-9(6-10)14-12-8/h2-5H2,1H3
InChIKeyGIHNLGZXLFPMBR-UHFFFAOYSA-N
XLogP1.71
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile?
The IUPAC name of 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile (CID 15359601) is 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile.
What is the SMILES notation for 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile?
The canonical SMILES for 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile is CCCCC(=O)Cc1nsc(C#N)n1.
What is the InChIKey of 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile?
The InChIKey is GIHNLGZXLFPMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-2-3-4-7(13)5-8-11-9(6-10)14-12-8/h2-5H2,1H3.
What are the key properties of 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile?
3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxohexyl)-1,2,4-thiadiazole-5-carbonitrile is sourced from PubChem (CID 15359601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).