5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate

C12H12O2S — CID 162988834

IUPAC5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate
SMILESCC(=O)OCC=CC#Cc1ccc(C)s1
InChIInChI=1S/C12H12O2S/c1-10-7-8-12(15-10)6-4-3-5-9-14-11(2)13/h3,5,7-8H,9H2,1-2H3
InChIKeyJGEJBLJJKCJGQP-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.53
Rot. Bonds2

About 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate

5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate (PubChem CID 162988834) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate
PubChem CID162988834
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate
SMILESCC(=O)OCC=CC#Cc1ccc(C)s1
InChIInChI=1S/C12H12O2S/c1-10-7-8-12(15-10)6-4-3-5-9-14-11(2)13/h3,5,7-8H,9H2,1-2H3
InChIKeyJGEJBLJJKCJGQP-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.53
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 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate?
The IUPAC name of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate (CID 162988834) is 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate?
The canonical SMILES for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate is CC(=O)OCC=CC#Cc1ccc(C)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate?
The InChIKey is JGEJBLJJKCJGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-10-7-8-12(15-10)6-4-3-5-9-14-11(2)13/h3,5,7-8H,9H2,1-2H3.
What are the key properties of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate?
5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate has a molecular weight of 220.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl acetate is sourced from PubChem (CID 162988834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).