1-(5-methylthiophen-2-yl)octane-1,3-dione

C13H18O2S — CID 43138829

IUPAC1-(5-methylthiophen-2-yl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1ccc(C)s1
InChIInChI=1S/C13H18O2S/c1-3-4-5-6-11(14)9-12(15)13-8-7-10(2)16-13/h7-8H,3-6,9H2,1-2H3
InChIKeyNIUXEQNVDFWJHC-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.78
Rot. Bonds7

About 1-(5-methylthiophen-2-yl)octane-1,3-dione

1-(5-methylthiophen-2-yl)octane-1,3-dione (PubChem CID 43138829) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)octane-1,3-dione.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)octane-1,3-dione
PubChem CID43138829
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-(5-methylthiophen-2-yl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1ccc(C)s1
InChIInChI=1S/C13H18O2S/c1-3-4-5-6-11(14)9-12(15)13-8-7-10(2)16-13/h7-8H,3-6,9H2,1-2H3
InChIKeyNIUXEQNVDFWJHC-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)octane-1,3-dione?
The IUPAC name of 1-(5-methylthiophen-2-yl)octane-1,3-dione (CID 43138829) is 1-(5-methylthiophen-2-yl)octane-1,3-dione.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)octane-1,3-dione?
The canonical SMILES for 1-(5-methylthiophen-2-yl)octane-1,3-dione is CCCCCC(=O)CC(=O)c1ccc(C)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)octane-1,3-dione?
The InChIKey is NIUXEQNVDFWJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-4-5-6-11(14)9-12(15)13-8-7-10(2)16-13/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-(5-methylthiophen-2-yl)octane-1,3-dione?
1-(5-methylthiophen-2-yl)octane-1,3-dione has a molecular weight of 238.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)octane-1,3-dione is sourced from PubChem (CID 43138829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).