1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one

C15H12OS2 — CID 91751060

IUPAC1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one
SMILESC=CC#Cc1ccc(-c2ccc(CC(C)=O)s2)s1
InChIInChI=1S/C15H12OS2/c1-3-4-5-12-6-8-14(17-12)15-9-7-13(18-15)10-11(2)16/h3,6-9H,1,10H2,2H3
InChIKeyYINMMFXHFCEWCK-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.15
Rot. Bonds3

About 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one

1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one (PubChem CID 91751060) has the molecular formula C15H12OS2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one
PubChem CID91751060
Molecular FormulaC15H12OS2
Molecular Weight272.39 g/mol
Exact Mass272.03
IUPAC Name1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one
SMILESC=CC#Cc1ccc(-c2ccc(CC(C)=O)s2)s1
InChIInChI=1S/C15H12OS2/c1-3-4-5-12-6-8-14(17-12)15-9-7-13(18-15)10-11(2)16/h3,6-9H,1,10H2,2H3
InChIKeyYINMMFXHFCEWCK-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.15
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 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one?
The IUPAC name of 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one (CID 91751060) is 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one?
The canonical SMILES for 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one is C=CC#Cc1ccc(-c2ccc(CC(C)=O)s2)s1.
What is the InChIKey of 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one?
The InChIKey is YINMMFXHFCEWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS2/c1-3-4-5-12-6-8-14(17-12)15-9-7-13(18-15)10-11(2)16/h3,6-9H,1,10H2,2H3.
What are the key properties of 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one?
1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one has a molecular weight of 272.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]propan-2-one is sourced from PubChem (CID 91751060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).