methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate

C9H18O3S — CID 62395426

IUPACmethyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate
SMILESCCC(C(=O)OC)C(O)CCSC
InChIInChI=1S/C9H18O3S/c1-4-7(9(11)12-2)8(10)5-6-13-3/h7-8,10H,4-6H2,1-3H3
InChIKeyJNPAVKDAEPKJDF-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.30
Rot. Bonds6

About methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate

methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate (PubChem CID 62395426) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate
PubChem CID62395426
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate
SMILESCCC(C(=O)OC)C(O)CCSC
InChIInChI=1S/C9H18O3S/c1-4-7(9(11)12-2)8(10)5-6-13-3/h7-8,10H,4-6H2,1-3H3
InChIKeyJNPAVKDAEPKJDF-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate?
The IUPAC name of methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate (CID 62395426) is methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate.
What is the SMILES notation for methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate?
The canonical SMILES for methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate is CCC(C(=O)OC)C(O)CCSC.
What is the InChIKey of methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate?
The InChIKey is JNPAVKDAEPKJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-7(9(11)12-2)8(10)5-6-13-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate?
methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate has a molecular weight of 206.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate is sourced from PubChem (CID 62395426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).