methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate

C11H10O2S — CID 101415119

IUPACmethyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate
SMILESCOC(=O)/C=C/C#Cc1ccc(C)s1
InChIInChI=1S/C11H10O2S/c1-9-7-8-10(14-9)5-3-4-6-11(12)13-2/h4,6-8H,1-2H3/b6-4+
InChIKeyOZOCRDZZSOSJCJ-GQCTYLIASA-N
MW206.27 g/mol
LogP2.14
Rot. Bonds1

About methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate

methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate (PubChem CID 101415119) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate
PubChem CID101415119
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Namemethyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate
SMILESCOC(=O)/C=C/C#Cc1ccc(C)s1
InChIInChI=1S/C11H10O2S/c1-9-7-8-10(14-9)5-3-4-6-11(12)13-2/h4,6-8H,1-2H3/b6-4+
InChIKeyOZOCRDZZSOSJCJ-GQCTYLIASA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate?
The IUPAC name of methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate (CID 101415119) is methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate.
What is the SMILES notation for methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate?
The canonical SMILES for methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate is COC(=O)/C=C/C#Cc1ccc(C)s1.
What is the InChIKey of methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate?
The InChIKey is OZOCRDZZSOSJCJ-GQCTYLIASA-N. The full InChI is InChI=1S/C11H10O2S/c1-9-7-8-10(14-9)5-3-4-6-11(12)13-2/h4,6-8H,1-2H3/b6-4+.
What are the key properties of methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate?
methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate has a molecular weight of 206.27 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate is sourced from PubChem (CID 101415119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).