ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate

C13H17ClO3S — CID 68837912

IUPACethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCc1ccc(Cl)c(O)c1
InChIInChI=1S/C13H17ClO3S/c1-4-17-12(16)13(2,3)18-8-9-5-6-10(14)11(15)7-9/h5-7,15H,4,8H2,1-3H3
InChIKeyJLSBWLCDMQGJGJ-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.62
Rot. Bonds5

About ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate

ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 68837912) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate
PubChem CID68837912
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Nameethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCc1ccc(Cl)c(O)c1
InChIInChI=1S/C13H17ClO3S/c1-4-17-12(16)13(2,3)18-8-9-5-6-10(14)11(15)7-9/h5-7,15H,4,8H2,1-3H3
InChIKeyJLSBWLCDMQGJGJ-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate
CID 82178685
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate
CID 165360435
ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate
CID 68831548
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
ethyl 2-(3-chloro-4-hydroxyphenyl)-2-methylpropanoate
CID 105426673
ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate
CID 142636857
ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
CID 154142826
ethyl 2-(5-chlorothiophen-2-yl)sulfanyl-2-methylpropanoate
CID 11715914
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864
5-(aminooxymethyl)-2-chlorophenol;hydrochloride
CID 172820191
ethyl 2-methyl-2-(2-methylpropylsulfanyl)propanoate
CID 116853881

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate (CID 68837912) is ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)SCc1ccc(Cl)c(O)c1.
What is the InChIKey of ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is JLSBWLCDMQGJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-4-17-12(16)13(2,3)18-8-9-5-6-10(14)11(15)7-9/h5-7,15H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate?
ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 288.80 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 68837912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).