ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate

C13H16O3S — CID 43186439

IUPACethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(SC)cc1
InChIInChI=1S/C13H16O3S/c1-4-16-13(15)9(2)12(14)10-5-7-11(17-3)8-6-10/h5-8,12,14H,2,4H2,1,3H3
InChIKeyGKICYQCOCTVXRO-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate

ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate (PubChem CID 43186439) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
PubChem CID43186439
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(SC)cc1
InChIInChI=1S/C13H16O3S/c1-4-16-13(15)9(2)12(14)10-5-7-11(17-3)8-6-10/h5-8,12,14H,2,4H2,1,3H3
InChIKeyGKICYQCOCTVXRO-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.56
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-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 118722954
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl 2-[hydroxy-(5-methylfuran-2-yl)methyl]prop-2-enoate
CID 43186479
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
CID 158150253
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134
ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate
CID 43186312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate (CID 43186439) is ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate?
The InChIKey is GKICYQCOCTVXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-4-16-13(15)9(2)12(14)10-5-7-11(17-3)8-6-10/h5-8,12,14H,2,4H2,1,3H3.
What are the key properties of ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate?
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate has a molecular weight of 252.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 43186439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).