ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate

C14H20O3S — CID 166902888

IUPACethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1ccc(SC)cc1)C(C)O
InChIInChI=1S/C14H20O3S/c1-4-17-14(16)13(10(2)15)9-11-5-7-12(18-3)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyOXOJEMYUJFQPLJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.51
Rot. Bonds6

About ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate

ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate (PubChem CID 166902888) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate
PubChem CID166902888
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nameethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1ccc(SC)cc1)C(C)O
InChIInChI=1S/C14H20O3S/c1-4-17-14(16)13(10(2)15)9-11-5-7-12(18-3)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyOXOJEMYUJFQPLJ-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate?
The IUPAC name of ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate (CID 166902888) is ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate is CCOC(=O)C(Cc1ccc(SC)cc1)C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate?
The InChIKey is OXOJEMYUJFQPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-4-17-14(16)13(10(2)15)9-11-5-7-12(18-3)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate?
ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate has a molecular weight of 268.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate is sourced from PubChem (CID 166902888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).