ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate

C18H20O3S — CID 134918872

IUPACethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
SMILESCCOC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-2-21-18(20)16(13-22-15-11-7-4-8-12-15)17(19)14-9-5-3-6-10-14/h3-12,16-17,19H,2,13H2,1H3/t16-,17-/m1/s1
InChIKeyNJCCDFMASXQMNH-IAGOWNOFSA-N
MW316.42 g/mol
LogP3.69
Rot. Bonds7

About ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate

ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate (PubChem CID 134918872) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
PubChem CID134918872
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Nameethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
SMILESCCOC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-2-21-18(20)16(13-22-15-11-7-4-8-12-15)17(19)14-9-5-3-6-10-14/h3-12,16-17,19H,2,13H2,1H3/t16-,17-/m1/s1
InChIKeyNJCCDFMASXQMNH-IAGOWNOFSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

C-3-substituted Pyran-2-one 7
CID 54681416
3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
2-(6-Hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 69583459
7-Hydroxy-7-[3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666631
Butyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 315100
2-(5-Hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 12789587
S-phenyl 3-hydroxy-3-phenylpropanethioate
CID 318929
4-Hydroxy-3-(5-methyl-1-phenylsulfanyl-hexyl)-6-phenyl-pyran-2-one
CID 54714128
2-(Hydroxy(phenyl)methyl)-1,3-dithiane-2-carboxylic acid
CID 379024
2-Fluoro-2-ethoxycarbonyl-1,3-diphenylpropane-1,3-diol
CID 14936849
S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 15091705
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one
CID 46930651

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The IUPAC name of ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate (CID 134918872) is ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate is CCOC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The InChIKey is NJCCDFMASXQMNH-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20O3S/c1-2-21-18(20)16(13-22-15-11-7-4-8-12-15)17(19)14-9-5-3-6-10-14/h3-12,16-17,19H,2,13H2,1H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate has a molecular weight of 316.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate is sourced from PubChem (CID 134918872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).