benzyl 2-(2-hydroxyethylsulfinyl)propanoate

C12H16O4S — CID 123117303

IUPACbenzyl 2-(2-hydroxyethylsulfinyl)propanoate
SMILESCC(C(=O)OCc1ccccc1)S(=O)CCO
InChIInChI=1S/C12H16O4S/c1-10(17(15)8-7-13)12(14)16-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyMTOOSDCCXKDBNH-UHFFFAOYSA-N
MW256.32 g/mol
LogP0.86
Rot. Bonds6

About benzyl 2-(2-hydroxyethylsulfinyl)propanoate

benzyl 2-(2-hydroxyethylsulfinyl)propanoate (PubChem CID 123117303) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is benzyl 2-(2-hydroxyethylsulfinyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(2-hydroxyethylsulfinyl)propanoate
PubChem CID123117303
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namebenzyl 2-(2-hydroxyethylsulfinyl)propanoate
SMILESCC(C(=O)OCc1ccccc1)S(=O)CCO
InChIInChI=1S/C12H16O4S/c1-10(17(15)8-7-13)12(14)16-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyMTOOSDCCXKDBNH-UHFFFAOYSA-N
XLogP0.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate
CID 123117580
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-(2-hydroxyethylsulfinyl)acetate
CID 123117305
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-hydroxyethylsulfinyl)propanoate?
The IUPAC name of benzyl 2-(2-hydroxyethylsulfinyl)propanoate (CID 123117303) is benzyl 2-(2-hydroxyethylsulfinyl)propanoate.
What is the SMILES notation for benzyl 2-(2-hydroxyethylsulfinyl)propanoate?
The canonical SMILES for benzyl 2-(2-hydroxyethylsulfinyl)propanoate is CC(C(=O)OCc1ccccc1)S(=O)CCO.
What is the InChIKey of benzyl 2-(2-hydroxyethylsulfinyl)propanoate?
The InChIKey is MTOOSDCCXKDBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10(17(15)8-7-13)12(14)16-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3.
What are the key properties of benzyl 2-(2-hydroxyethylsulfinyl)propanoate?
benzyl 2-(2-hydroxyethylsulfinyl)propanoate has a molecular weight of 256.32 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-hydroxyethylsulfinyl)propanoate is sourced from PubChem (CID 123117303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).