1-(5-methylthiophen-2-yl)propane-1,2-dione

C8H8O2S — CID 20560361

IUPAC1-(5-methylthiophen-2-yl)propane-1,2-dione
SMILESCC(=O)C(=O)c1ccc(C)s1
InChIInChI=1S/C8H8O2S/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3
InChIKeyROFWILIJSDLLHF-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.83
Rot. Bonds2

About 1-(5-methylthiophen-2-yl)propane-1,2-dione

1-(5-methylthiophen-2-yl)propane-1,2-dione (PubChem CID 20560361) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)propane-1,2-dione
PubChem CID20560361
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name1-(5-methylthiophen-2-yl)propane-1,2-dione
SMILESCC(=O)C(=O)c1ccc(C)s1
InChIInChI=1S/C8H8O2S/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3
InChIKeyROFWILIJSDLLHF-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)propane-1,2-dione?
The IUPAC name of 1-(5-methylthiophen-2-yl)propane-1,2-dione (CID 20560361) is 1-(5-methylthiophen-2-yl)propane-1,2-dione.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)propane-1,2-dione?
The canonical SMILES for 1-(5-methylthiophen-2-yl)propane-1,2-dione is CC(=O)C(=O)c1ccc(C)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)propane-1,2-dione?
The InChIKey is ROFWILIJSDLLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3.
What are the key properties of 1-(5-methylthiophen-2-yl)propane-1,2-dione?
1-(5-methylthiophen-2-yl)propane-1,2-dione has a molecular weight of 168.22 g/mol, XLogP of 1.83, 2 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)propane-1,2-dione is sourced from PubChem (CID 20560361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).