ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate

C14H20O4S — CID 102331846

IUPACethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-18-14(16)9-13(15)11(2)10-19(17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13+,19?/m1/s1
InChIKeySHBILIHTLNYJQI-MNXWYLGXSA-N
MW284.38 g/mol
LogP1.74
Rot. Bonds7

About ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate

ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate (PubChem CID 102331846) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
PubChem CID102331846
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nameethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-18-14(16)9-13(15)11(2)10-19(17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13+,19?/m1/s1
InChIKeySHBILIHTLNYJQI-MNXWYLGXSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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 (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate?
The IUPAC name of ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate (CID 102331846) is ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate is CCOC(=O)C[C@H](O)[C@H](C)CS(=O)c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate?
The InChIKey is SHBILIHTLNYJQI-MNXWYLGXSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-18-14(16)9-13(15)11(2)10-19(17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13+,19?/m1/s1.
What are the key properties of ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate?
ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate has a molecular weight of 284.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 102331846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).