1-(thiadiazol-5-yl)heptan-1-one

C9H14N2OS — CID 105086777

IUPAC1-(thiadiazol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)c1cnns1
InChIInChI=1S/C9H14N2OS/c1-2-3-4-5-6-8(12)9-7-10-11-13-9/h7H,2-6H2,1H3
InChIKeyLJUWUNVULBHBBM-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.69
Rot. Bonds6

About 1-(thiadiazol-5-yl)heptan-1-one

1-(thiadiazol-5-yl)heptan-1-one (PubChem CID 105086777) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(thiadiazol-5-yl)heptan-1-one.

Molecular Properties

Compound Name1-(thiadiazol-5-yl)heptan-1-one
PubChem CID105086777
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(thiadiazol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)c1cnns1
InChIInChI=1S/C9H14N2OS/c1-2-3-4-5-6-8(12)9-7-10-11-13-9/h7H,2-6H2,1H3
InChIKeyLJUWUNVULBHBBM-UHFFFAOYSA-N
XLogP2.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.69
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-5-yl)heptan-1-one?
The IUPAC name of 1-(thiadiazol-5-yl)heptan-1-one (CID 105086777) is 1-(thiadiazol-5-yl)heptan-1-one.
What is the SMILES notation for 1-(thiadiazol-5-yl)heptan-1-one?
The canonical SMILES for 1-(thiadiazol-5-yl)heptan-1-one is CCCCCCC(=O)c1cnns1.
What is the InChIKey of 1-(thiadiazol-5-yl)heptan-1-one?
The InChIKey is LJUWUNVULBHBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-4-5-6-8(12)9-7-10-11-13-9/h7H,2-6H2,1H3.
What are the key properties of 1-(thiadiazol-5-yl)heptan-1-one?
1-(thiadiazol-5-yl)heptan-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-5-yl)heptan-1-one is sourced from PubChem (CID 105086777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).