ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate

C12H16O2S — CID 104503630

IUPACethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1sccc1C
InChIInChI=1S/C12H16O2S/c1-5-14-12(13)10(4)9(3)11-8(2)6-7-15-11/h6-7H,5H2,1-4H3/b10-9-
InChIKeyHUMRGDHKYFVVSH-KTKRTIGZSA-N
MW224.32 g/mol
LogP3.41
Rot. Bonds3

About ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate

ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate (PubChem CID 104503630) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate
PubChem CID104503630
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1sccc1C
InChIInChI=1S/C12H16O2S/c1-5-14-12(13)10(4)9(3)11-8(2)6-7-15-11/h6-7H,5H2,1-4H3/b10-9-
InChIKeyHUMRGDHKYFVVSH-KTKRTIGZSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E)-2-methoxyimino-2-(3-methylthiophen-2-yl)acetate
CID 10933212
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate
CID 146646679
ethyl (Z)-2-methyl-3-(5-methylthiophen-2-yl)but-2-enoate
CID 104503462
2-(3-methylthiophen-2-yl)-2-oxoacetamide
CID 116924521
2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116708890
2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923143
ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate
CID 113420097
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
1-(3-methylthiophen-2-yl)ethanone;tetrachloromethane
CID 91068809
3-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116607807
2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one
CID 116747596

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate (CID 104503630) is ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate is CCOC(=O)/C(C)=C(/C)c1sccc1C.
What is the InChIKey of ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate?
The InChIKey is HUMRGDHKYFVVSH-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H16O2S/c1-5-14-12(13)10(4)9(3)11-8(2)6-7-15-11/h6-7H,5H2,1-4H3/b10-9-.
What are the key properties of ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate?
ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate has a molecular weight of 224.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate is sourced from PubChem (CID 104503630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).