1-(1,1-dioxothiolan-3-yl)non-8-en-2-one

C13H22O3S — CID 107011237

IUPAC1-(1,1-dioxothiolan-3-yl)non-8-en-2-one
SMILESC=CCCCCCC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O3S/c1-2-3-4-5-6-7-13(14)10-12-8-9-17(15,16)11-12/h2,12H,1,3-11H2
InChIKeyJHZSMZVQEZEMFU-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.52
Rot. Bonds8

About 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one

1-(1,1-dioxothiolan-3-yl)non-8-en-2-one (PubChem CID 107011237) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)non-8-en-2-one
PubChem CID107011237
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)non-8-en-2-one
SMILESC=CCCCCCC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O3S/c1-2-3-4-5-6-7-13(14)10-12-8-9-17(15,16)11-12/h2,12H,1,3-11H2
InChIKeyJHZSMZVQEZEMFU-UHFFFAOYSA-N
XLogP2.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,1-dioxothiolan-3-yl)non-8-en-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one (CID 107011237) is 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one is C=CCCCCCC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one?
The InChIKey is JHZSMZVQEZEMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-2-3-4-5-6-7-13(14)10-12-8-9-17(15,16)11-12/h2,12H,1,3-11H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one?
1-(1,1-dioxothiolan-3-yl)non-8-en-2-one has a molecular weight of 258.38 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)non-8-en-2-one is sourced from PubChem (CID 107011237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).