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

C10H16N2OS — CID 105086573

IUPAC1-(thiadiazol-4-yl)octan-1-one
SMILESCCCCCCCC(=O)c1csnn1
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-6-7-10(13)9-8-14-12-11-9/h8H,2-7H2,1H3
InChIKeyWBVKPWUZFBHYFW-UHFFFAOYSA-N
MW212.32 g/mol
LogP3.08
Rot. Bonds7

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

1-(thiadiazol-4-yl)octan-1-one (PubChem CID 105086573) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-(thiadiazol-4-yl)octan-1-one.

Molecular Properties

Compound Name1-(thiadiazol-4-yl)octan-1-one
PubChem CID105086573
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name1-(thiadiazol-4-yl)octan-1-one
SMILESCCCCCCCC(=O)c1csnn1
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-6-7-10(13)9-8-14-12-11-9/h8H,2-7H2,1H3
InChIKeyWBVKPWUZFBHYFW-UHFFFAOYSA-N
XLogP3.08
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(thiadiazol-4-yl)octan-1-one?
The IUPAC name of 1-(thiadiazol-4-yl)octan-1-one (CID 105086573) is 1-(thiadiazol-4-yl)octan-1-one.
What is the SMILES notation for 1-(thiadiazol-4-yl)octan-1-one?
The canonical SMILES for 1-(thiadiazol-4-yl)octan-1-one is CCCCCCCC(=O)c1csnn1.
What is the InChIKey of 1-(thiadiazol-4-yl)octan-1-one?
The InChIKey is WBVKPWUZFBHYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-2-3-4-5-6-7-10(13)9-8-14-12-11-9/h8H,2-7H2,1H3.
What are the key properties of 1-(thiadiazol-4-yl)octan-1-one?
1-(thiadiazol-4-yl)octan-1-one has a molecular weight of 212.32 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-4-yl)octan-1-one is sourced from PubChem (CID 105086573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).