4-(4-methylthiophen-2-yl)but-3-en-2-one

C9H10OS — CID 67734406

IUPAC4-(4-methylthiophen-2-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cc(C)cs1
InChIInChI=1S/C9H10OS/c1-7-5-9(11-6-7)4-3-8(2)10/h3-6H,1-2H3
InChIKeyXMEJEGULHONITO-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.66
Rot. Bonds2

About 4-(4-methylthiophen-2-yl)but-3-en-2-one

4-(4-methylthiophen-2-yl)but-3-en-2-one (PubChem CID 67734406) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is 4-(4-methylthiophen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-methylthiophen-2-yl)but-3-en-2-one
PubChem CID67734406
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name4-(4-methylthiophen-2-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cc(C)cs1
InChIInChI=1S/C9H10OS/c1-7-5-9(11-6-7)4-3-8(2)10/h3-6H,1-2H3
InChIKeyXMEJEGULHONITO-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.66
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 4-(4-methylthiophen-2-yl)but-3-en-2-one?
The IUPAC name of 4-(4-methylthiophen-2-yl)but-3-en-2-one (CID 67734406) is 4-(4-methylthiophen-2-yl)but-3-en-2-one.
What is the SMILES notation for 4-(4-methylthiophen-2-yl)but-3-en-2-one?
The canonical SMILES for 4-(4-methylthiophen-2-yl)but-3-en-2-one is CC(=O)C=Cc1cc(C)cs1.
What is the InChIKey of 4-(4-methylthiophen-2-yl)but-3-en-2-one?
The InChIKey is XMEJEGULHONITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-7-5-9(11-6-7)4-3-8(2)10/h3-6H,1-2H3.
What are the key properties of 4-(4-methylthiophen-2-yl)but-3-en-2-one?
4-(4-methylthiophen-2-yl)but-3-en-2-one has a molecular weight of 166.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylthiophen-2-yl)but-3-en-2-one is sourced from PubChem (CID 67734406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).