1-(thiadiazol-4-yl)butan-1-one

C6H8N2OS — CID 57041339

IUPAC1-(thiadiazol-4-yl)butan-1-one
SMILESCCCC(=O)c1csnn1
InChIInChI=1S/C6H8N2OS/c1-2-3-6(9)5-4-10-8-7-5/h4H,2-3H2,1H3
InChIKeyPYXZHTRYYREHDX-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.52
Rot. Bonds3

About 1-(thiadiazol-4-yl)butan-1-one

1-(thiadiazol-4-yl)butan-1-one (PubChem CID 57041339) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 1-(thiadiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(thiadiazol-4-yl)butan-1-one
PubChem CID57041339
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name1-(thiadiazol-4-yl)butan-1-one
SMILESCCCC(=O)c1csnn1
InChIInChI=1S/C6H8N2OS/c1-2-3-6(9)5-4-10-8-7-5/h4H,2-3H2,1H3
InChIKeyPYXZHTRYYREHDX-UHFFFAOYSA-N
XLogP1.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(thiadiazol-4-yl)butan-1-one?
The IUPAC name of 1-(thiadiazol-4-yl)butan-1-one (CID 57041339) is 1-(thiadiazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(thiadiazol-4-yl)butan-1-one?
The canonical SMILES for 1-(thiadiazol-4-yl)butan-1-one is CCCC(=O)c1csnn1.
What is the InChIKey of 1-(thiadiazol-4-yl)butan-1-one?
The InChIKey is PYXZHTRYYREHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-2-3-6(9)5-4-10-8-7-5/h4H,2-3H2,1H3.
What are the key properties of 1-(thiadiazol-4-yl)butan-1-one?
1-(thiadiazol-4-yl)butan-1-one has a molecular weight of 156.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-4-yl)butan-1-one is sourced from PubChem (CID 57041339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).