ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate

C15H20O4S — CID 138377004

IUPACethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CO)(CSCc1ccccc1)C(C)=O
InChIInChI=1S/C15H20O4S/c1-3-19-14(18)15(10-16,12(2)17)11-20-9-13-7-5-4-6-8-13/h4-8,16H,3,9-11H2,1-2H3
InChIKeyPZOHRNBHFWTZFK-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.05
Rot. Bonds8

About ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate

ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate (PubChem CID 138377004) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate
PubChem CID138377004
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CO)(CSCc1ccccc1)C(C)=O
InChIInChI=1S/C15H20O4S/c1-3-19-14(18)15(10-16,12(2)17)11-20-9-13-7-5-4-6-8-13/h4-8,16H,3,9-11H2,1-2H3
InChIKeyPZOHRNBHFWTZFK-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate (CID 138377004) is ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate is CCOC(=O)C(CO)(CSCc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate?
The InChIKey is PZOHRNBHFWTZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-19-14(18)15(10-16,12(2)17)11-20-9-13-7-5-4-6-8-13/h4-8,16H,3,9-11H2,1-2H3.
What are the key properties of ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate?
ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate has a molecular weight of 296.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylsulfanylmethyl)-2-(hydroxymethyl)-3-oxobutanoate is sourced from PubChem (CID 138377004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).