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

C8H12N2OS — CID 105087736

IUPAC1-(thiadiazol-4-yl)hexan-1-one
SMILESCCCCCC(=O)c1csnn1
InChIInChI=1S/C8H12N2OS/c1-2-3-4-5-8(11)7-6-12-10-9-7/h6H,2-5H2,1H3
InChIKeyKTCRTYUJGQPQLG-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.30
Rot. Bonds5

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

1-(thiadiazol-4-yl)hexan-1-one (PubChem CID 105087736) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(thiadiazol-4-yl)hexan-1-one.

Molecular Properties

Compound Name1-(thiadiazol-4-yl)hexan-1-one
PubChem CID105087736
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name1-(thiadiazol-4-yl)hexan-1-one
SMILESCCCCCC(=O)c1csnn1
InChIInChI=1S/C8H12N2OS/c1-2-3-4-5-8(11)7-6-12-10-9-7/h6H,2-5H2,1H3
InChIKeyKTCRTYUJGQPQLG-UHFFFAOYSA-N
XLogP2.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.30
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)hexan-1-one?
The IUPAC name of 1-(thiadiazol-4-yl)hexan-1-one (CID 105087736) is 1-(thiadiazol-4-yl)hexan-1-one.
What is the SMILES notation for 1-(thiadiazol-4-yl)hexan-1-one?
The canonical SMILES for 1-(thiadiazol-4-yl)hexan-1-one is CCCCCC(=O)c1csnn1.
What is the InChIKey of 1-(thiadiazol-4-yl)hexan-1-one?
The InChIKey is KTCRTYUJGQPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-2-3-4-5-8(11)7-6-12-10-9-7/h6H,2-5H2,1H3.
What are the key properties of 1-(thiadiazol-4-yl)hexan-1-one?
1-(thiadiazol-4-yl)hexan-1-one has a molecular weight of 184.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-4-yl)hexan-1-one is sourced from PubChem (CID 105087736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).