6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one

C15H14OS2 — CID 162869323

IUPAC6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one
SMILESCC(=O)CCC#Cc1ccc(-c2ccc(C)s2)s1
InChIInChI=1S/C15H14OS2/c1-11(16)5-3-4-6-13-8-10-15(18-13)14-9-7-12(2)17-14/h7-10H,3,5H2,1-2H3
InChIKeySCKDBMSWIYQJGT-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.51
Rot. Bonds3

About 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one

6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one (PubChem CID 162869323) has the molecular formula C15H14OS2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one.

Molecular Properties

Compound Name6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one
PubChem CID162869323
Molecular FormulaC15H14OS2
Molecular Weight274.41 g/mol
Exact Mass274.05
IUPAC Name6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one
SMILESCC(=O)CCC#Cc1ccc(-c2ccc(C)s2)s1
InChIInChI=1S/C15H14OS2/c1-11(16)5-3-4-6-13-8-10-15(18-13)14-9-7-12(2)17-14/h7-10H,3,5H2,1-2H3
InChIKeySCKDBMSWIYQJGT-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one?
The IUPAC name of 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one (CID 162869323) is 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one.
What is the SMILES notation for 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one?
The canonical SMILES for 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one is CC(=O)CCC#Cc1ccc(-c2ccc(C)s2)s1.
What is the InChIKey of 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one?
The InChIKey is SCKDBMSWIYQJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14OS2/c1-11(16)5-3-4-6-13-8-10-15(18-13)14-9-7-12(2)17-14/h7-10H,3,5H2,1-2H3.
What are the key properties of 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one?
6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one has a molecular weight of 274.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one is sourced from PubChem (CID 162869323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).