ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate

C14H20O4S — CID 15618217

IUPACethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C(C(O)C(C)C)S(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-4-18-14(16)13(12(15)10(2)3)19(17)11-8-6-5-7-9-11/h5-10,12-13,15H,4H2,1-3H3
InChIKeyXHFJGVYOTRSBCJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.74
Rot. Bonds6

About ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate

ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate (PubChem CID 15618217) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
PubChem CID15618217
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nameethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C(C(O)C(C)C)S(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-4-18-14(16)13(12(15)10(2)3)19(17)11-8-6-5-7-9-11/h5-10,12-13,15H,4H2,1-3H3
InChIKeyXHFJGVYOTRSBCJ-UHFFFAOYSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990564
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
5-(4-Fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22389750
5-(4-Fluorophenyl)sulfinyl-3-hydroxypentanoic acid
CID 22389753
5-(3-Fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22646109
5-(3-Fluorophenyl)sulfinyl-3-hydroxypentanoic acid
CID 22646112
Methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 69271989
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
[(2R)-2-(hydroxymethyl)-4-phenylsulfanylbutyl] acetate
CID 11207538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate?
The IUPAC name of ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate (CID 15618217) is ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate is CCOC(=O)C(C(O)C(C)C)S(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate?
The InChIKey is XHFJGVYOTRSBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-18-14(16)13(12(15)10(2)3)19(17)11-8-6-5-7-9-11/h5-10,12-13,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate?
ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate has a molecular weight of 284.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 15618217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).