ethyl 2-hydroxy-4-methylsulfanylbutanoate

C7H14O3S — CID 10397359

IUPACethyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(O)CCSC
InChIInChI=1S/C7H14O3S/c1-3-10-7(9)6(8)4-5-11-2/h6,8H,3-5H2,1-2H3
InChIKeyMCEPYJYPIASGNF-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.66
Rot. Bonds5

About ethyl 2-hydroxy-4-methylsulfanylbutanoate

ethyl 2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 10397359) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-methylsulfanylbutanoate
PubChem CID10397359
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Nameethyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(O)CCSC
InChIInChI=1S/C7H14O3S/c1-3-10-7(9)6(8)4-5-11-2/h6,8H,3-5H2,1-2H3
InChIKeyMCEPYJYPIASGNF-UHFFFAOYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-hydroxy-4-methylsulfanylbutanoate (CID 10397359) is ethyl 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-hydroxy-4-methylsulfanylbutanoate is CCOC(=O)C(O)CCSC.
What is the InChIKey of ethyl 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is MCEPYJYPIASGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-10-7(9)6(8)4-5-11-2/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-methylsulfanylbutanoate?
ethyl 2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 178.25 g/mol, XLogP of 0.66, 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-methylsulfanylbutanoate is sourced from PubChem (CID 10397359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).