(Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one

C11H14OS — CID 103447536

IUPAC(Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1ccc(C)s1
InChIInChI=1S/C11H14OS/c1-4-9(5-2)11(12)10-7-6-8(3)13-10/h4,6-7H,5H2,1-3H3/b9-4-
InChIKeySQGGDDAXQLFDIG-WTKPLQERSA-N
MW194.30 g/mol
LogP3.60
Rot. Bonds3

About (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one

(Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one (PubChem CID 103447536) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one
PubChem CID103447536
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name(Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1ccc(C)s1
InChIInChI=1S/C11H14OS/c1-4-9(5-2)11(12)10-7-6-8(3)13-10/h4,6-7H,5H2,1-3H3/b9-4-
InChIKeySQGGDDAXQLFDIG-WTKPLQERSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one?
The IUPAC name of (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one (CID 103447536) is (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one?
The canonical SMILES for (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one is C/C=C(/CC)C(=O)c1ccc(C)s1.
What is the InChIKey of (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one?
The InChIKey is SQGGDDAXQLFDIG-WTKPLQERSA-N. The full InChI is InChI=1S/C11H14OS/c1-4-9(5-2)11(12)10-7-6-8(3)13-10/h4,6-7H,5H2,1-3H3/b9-4-.
What are the key properties of (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one?
(Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one has a molecular weight of 194.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-1-(5-methylthiophen-2-yl)but-2-en-1-one is sourced from PubChem (CID 103447536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).