ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate

C13H18O2S — CID 141007398

IUPACethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(C)Cc1ccc(SC)cc1
InChIInChI=1S/C13H18O2S/c1-4-15-13(14)10(2)9-11-5-7-12(16-3)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyQVZZLRODLZQVDL-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate

ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 141007398) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
PubChem CID141007398
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(C)Cc1ccc(SC)cc1
InChIInChI=1S/C13H18O2S/c1-4-15-13(14)10(2)9-11-5-7-12(16-3)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyQVZZLRODLZQVDL-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
CID 54960333
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
CID 59419852
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
N-methyl-N-[1-(4-methylsulfanylphenyl)propan-2-yl]hydroxylamine
CID 44613190
ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate
CID 15578368
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate (CID 141007398) is ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate is CCOC(=O)C(C)Cc1ccc(SC)cc1.
What is the InChIKey of ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is QVZZLRODLZQVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-15-13(14)10(2)9-11-5-7-12(16-3)8-6-11/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate?
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 238.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 141007398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).