1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one

C10H14N2OS — CID 107011091

IUPAC1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1cnsn1
InChIInChI=1S/C10H14N2OS/c1-2-3-4-5-6-7-10(13)9-8-11-14-12-9/h2,8H,1,3-7H2
InChIKeyHRGZFLAECCCNDX-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.86
Rot. Bonds7

About 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one

1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one (PubChem CID 107011091) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one
PubChem CID107011091
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1cnsn1
InChIInChI=1S/C10H14N2OS/c1-2-3-4-5-6-7-10(13)9-8-11-14-12-9/h2,8H,1,3-7H2
InChIKeyHRGZFLAECCCNDX-UHFFFAOYSA-N
XLogP2.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one?
The IUPAC name of 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one (CID 107011091) is 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one.
What is the SMILES notation for 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one?
The canonical SMILES for 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one is C=CCCCCCC(=O)c1cnsn1.
What is the InChIKey of 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one?
The InChIKey is HRGZFLAECCCNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-2-3-4-5-6-7-10(13)9-8-11-14-12-9/h2,8H,1,3-7H2.
What are the key properties of 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one?
1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one has a molecular weight of 210.30 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,5-thiadiazol-3-yl)oct-7-en-1-one is sourced from PubChem (CID 107011091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).