ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate

C11H14O3S — CID 43186312

IUPACethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(C)s1
InChIInChI=1S/C11H14O3S/c1-4-14-11(13)8(3)10(12)9-6-5-7(2)15-9/h5-6,10,12H,3-4H2,1-2H3
InChIKeyQDXVWBFVYAFEFO-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.21
Rot. Bonds4

About ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate

ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate (PubChem CID 43186312) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate
PubChem CID43186312
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nameethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(C)s1
InChIInChI=1S/C11H14O3S/c1-4-14-11(13)8(3)10(12)9-6-5-7(2)15-9/h5-6,10,12H,3-4H2,1-2H3
InChIKeyQDXVWBFVYAFEFO-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[hydroxy-(5-methylfuran-2-yl)methyl]prop-2-enoate
CID 43186479
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 118722954
ethyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
CID 15812390
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate (CID 43186312) is ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1ccc(C)s1.
What is the InChIKey of ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate?
The InChIKey is QDXVWBFVYAFEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-4-14-11(13)8(3)10(12)9-6-5-7(2)15-9/h5-6,10,12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate?
ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate has a molecular weight of 226.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 43186312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).