(Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one

C15H14OS — CID 155128697

IUPAC(Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one
SMILESCc1ccccc1/C=C\C(=O)Cc1cccs1
InChIInChI=1S/C15H14OS/c1-12-5-2-3-6-13(12)8-9-14(16)11-15-7-4-10-17-15/h2-10H,11H2,1H3/b9-8-
InChIKeyOBPBFIQWUDJMMM-HJWRWDBZSA-N
MW242.34 g/mol
LogP3.88
Rot. Bonds4

About (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one

(Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one (PubChem CID 155128697) has the molecular formula C15H14OS and a molecular weight of 242.34 g/mol. Its IUPAC name is (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one
PubChem CID155128697
Molecular FormulaC15H14OS
Molecular Weight242.34 g/mol
Exact Mass242.08
IUPAC Name(Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one
SMILESCc1ccccc1/C=C\C(=O)Cc1cccs1
InChIInChI=1S/C15H14OS/c1-12-5-2-3-6-13(12)8-9-14(16)11-15-7-4-10-17-15/h2-10H,11H2,1H3/b9-8-
InChIKeyOBPBFIQWUDJMMM-HJWRWDBZSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.88
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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Related Compounds

(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633
(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one
CID 143010156
(E)-3-phenyl-N-(2-thiophen-2-ylacetyl)prop-2-enamide
CID 70155675
(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one
CID 102148761
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
(Z)-3-ethyl-1-thiophen-2-ylpent-3-en-2-one
CID 103447426
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849630
N-[1-(2-methylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 47004762
(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
CID 11814409
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
(E)-3-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 26905554

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one (CID 155128697) is (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one is Cc1ccccc1/C=C\C(=O)Cc1cccs1.
What is the InChIKey of (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one?
The InChIKey is OBPBFIQWUDJMMM-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H14OS/c1-12-5-2-3-6-13(12)8-9-14(16)11-15-7-4-10-17-15/h2-10H,11H2,1H3/b9-8-.
What are the key properties of (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one?
(Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one has a molecular weight of 242.34 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 155128697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).