methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate

C16H16O3S — CID 10108177

IUPACmethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
SMILESCOC(=O)[C@H](Sc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-19-16(18)15(20-13-10-6-3-7-11-13)14(17)12-8-4-2-5-9-12/h2-11,14-15,17H,1H3/t14-,15-/m1/s1
InChIKeyAJNPIYIKMDEFFE-HUUCEWRRSA-N
MW288.37 g/mol
LogP3.05
Rot. Bonds5

About methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate

methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate (PubChem CID 10108177) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
PubChem CID10108177
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Namemethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
SMILESCOC(=O)[C@H](Sc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-19-16(18)15(20-13-10-6-3-7-11-13)14(17)12-8-4-2-5-9-12/h2-11,14-15,17H,1H3/t14-,15-/m1/s1
InChIKeyAJNPIYIKMDEFFE-HUUCEWRRSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
CID 100933052
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
methyl 2-phenylsulfanylhexanoate
CID 12957041
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate (CID 10108177) is methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate is COC(=O)[C@H](Sc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate?
The InChIKey is AJNPIYIKMDEFFE-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H16O3S/c1-19-16(18)15(20-13-10-6-3-7-11-13)14(17)12-8-4-2-5-9-12/h2-11,14-15,17H,1H3/t14-,15-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate?
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate has a molecular weight of 288.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate is sourced from PubChem (CID 10108177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).