benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate

C13H18O5S — CID 123117580

IUPACbenzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate
SMILESCC(C(=O)OCc1ccccc1)S(=O)CC(O)CO
InChIInChI=1S/C13H18O5S/c1-10(19(17)9-12(15)7-14)13(16)18-8-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3
InChIKeyFIVBIDWJHLWQCM-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.22
Rot. Bonds7

About benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate

benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate (PubChem CID 123117580) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate
PubChem CID123117580
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namebenzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate
SMILESCC(C(=O)OCc1ccccc1)S(=O)CC(O)CO
InChIInChI=1S/C13H18O5S/c1-10(19(17)9-12(15)7-14)13(16)18-8-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3
InChIKeyFIVBIDWJHLWQCM-UHFFFAOYSA-N
XLogP0.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(2-hydroxyethylsulfinyl)propanoate
CID 123117303
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3-hydroxybutanoate
CID 562226
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
benzyl 3-hydroxy-2-(3-hydroxybutanoylamino)propanoate
CID 143560110
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 106483798
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate?
The IUPAC name of benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate (CID 123117580) is benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate.
What is the SMILES notation for benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate?
The canonical SMILES for benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate is CC(C(=O)OCc1ccccc1)S(=O)CC(O)CO.
What is the InChIKey of benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate?
The InChIKey is FIVBIDWJHLWQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10(19(17)9-12(15)7-14)13(16)18-8-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3.
What are the key properties of benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate?
benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate has a molecular weight of 286.35 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate is sourced from PubChem (CID 123117580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).